ChemWiki - User contributions [en]

Functionalisation of Carbon Nanotube Sidewalls by Cycloaddition Reactions:Computationally Investigating ONIOM Method Combinations

2016-06-07T09:54:40Z

Wh1413: /* ONIOM(B3LYP/6-31G*:B3LYP/STO-3G) */

=Diels-Alder Cycloaddition of Quinodimethane to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 quino TS.gif.gif|300px]]
|-
|Transition structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at -539.76 cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=1,3-dipolar Cycloaddition of Ozone to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS a.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C1-C2 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at -303.67 cm-1
|}

==C2-C3 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS d.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C2-C3 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at -386.92 cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the 1,3-dipolar cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}

==C2-C3 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the 1,3-dipolar cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
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<br/>

=[2+1]-Cycloaddition of Dichlorocarbene to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene aPM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 carbene TS.gif|300px]]
|-
|Transition structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the [2+1]-cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at -389.60 cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene s aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the [2+1]-cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
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<br/>

=[4+2]-Cycloaddition of Benzyne to (10,0)-SWCNT=
==Transition Structure==
===ONIOM(B3LYP/6-31G*:B3LYP/STO-3G)===

{| class="wikitable"
|[[File:Benz TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Benz42 TS B31.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 TS benz.gif|300px]]
|-
|Transition structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:B3LYP/STO-3G). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:B3LYP/STO-3G).
|Single imaginary frequency at 223.19 cm-1
|}

==Product Structure==
===ONIOM(B3LYP/6-31G*:B3LYP/STO-3G)===

{| class="wikitable"
|[[File:Benz prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Benz42 prod B31.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:B3LYP/STO-3G). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:B3LYP/STO-3G).
|}
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<br/>
<br/>

Functionalisation of Carbon Nanotube Sidewalls by Cycloaddition Reactions:Computationally Investigating ONIOM Method Combinations

2016-06-07T09:53:56Z

Wh1413: /* ONIOM(B3LYP/6-31G*:PM3) */

=Diels-Alder Cycloaddition of Quinodimethane to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 quino TS.gif.gif|300px]]
|-
|Transition structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at -539.76 cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=1,3-dipolar Cycloaddition of Ozone to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS a.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C1-C2 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at -303.67 cm-1
|}

==C2-C3 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS d.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C2-C3 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at -386.92 cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the 1,3-dipolar cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}

==C2-C3 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the 1,3-dipolar cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
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<br/>
<br/>
<br/>
<br/>

=[2+1]-Cycloaddition of Dichlorocarbene to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene aPM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 carbene TS.gif|300px]]
|-
|Transition structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the [2+1]-cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at -389.60 cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene s aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the [2+1]-cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[4+2]-Cycloaddition of Benzyne to (10,0)-SWCNT=
==Transition Structure==
===ONIOM(B3LYP/6-31G*:B3LYP/STO-3G)===

{| class="wikitable"
|[[File:Benz TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Benz42 TS B31.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 TS benz.gif|300px]]
|-
|Transition structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:B3LYP/STO-3G). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:B3LYP/STO-3G).
|Single imaginary frequency at jjjjjj cm-1
|}

==Product Structure==
===ONIOM(B3LYP/6-31G*:B3LYP/STO-3G)===

{| class="wikitable"
|[[File:Benz prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Benz42 prod B31.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:B3LYP/STO-3G). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:B3LYP/STO-3G).
|}
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<br/>
<br/>
<br/>

Functionalisation of Carbon Nanotube Sidewalls by Cycloaddition Reactions:Computationally Investigating ONIOM Method Combinations

2016-06-07T09:53:13Z

Wh1413: /* ONIOM(B3LYP/6-31G*:PM3) */

=Diels-Alder Cycloaddition of Quinodimethane to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 quino TS.gif.gif|300px]]
|-
|Transition structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at -539.76 cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=1,3-dipolar Cycloaddition of Ozone to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS a.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C1-C2 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at -303.67 cm-1
|}

==C2-C3 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS d.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C2-C3 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at -386.92 cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the 1,3-dipolar cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}

==C2-C3 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the 1,3-dipolar cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[2+1]-Cycloaddition of Dichlorocarbene to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene aPM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 carbene TS.gif|300px]]
|-
|Transition structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the [2+1]-cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene s aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the [2+1]-cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[4+2]-Cycloaddition of Benzyne to (10,0)-SWCNT=
==Transition Structure==
===ONIOM(B3LYP/6-31G*:B3LYP/STO-3G)===

{| class="wikitable"
|[[File:Benz TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Benz42 TS B31.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 TS benz.gif|300px]]
|-
|Transition structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:B3LYP/STO-3G). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:B3LYP/STO-3G).
|Single imaginary frequency at jjjjjj cm-1
|}

==Product Structure==
===ONIOM(B3LYP/6-31G*:B3LYP/STO-3G)===

{| class="wikitable"
|[[File:Benz prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Benz42 prod B31.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:B3LYP/STO-3G). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:B3LYP/STO-3G).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

Functionalisation of Carbon Nanotube Sidewalls by Cycloaddition Reactions:Computationally Investigating ONIOM Method Combinations

2016-06-07T09:52:43Z

Wh1413: /* ONIOM(B3LYP/6-31G*:PM3) */

=Diels-Alder Cycloaddition of Quinodimethane to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 quino TS.gif.gif|300px]]
|-
|Transition structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at -539.76 cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=1,3-dipolar Cycloaddition of Ozone to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS a.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C1-C2 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at -303.67 cm-1
|}

==C2-C3 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS d.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C2-C3 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the 1,3-dipolar cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}

==C2-C3 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the 1,3-dipolar cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[2+1]-Cycloaddition of Dichlorocarbene to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene aPM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 carbene TS.gif|300px]]
|-
|Transition structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the [2+1]-cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene s aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the [2+1]-cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[4+2]-Cycloaddition of Benzyne to (10,0)-SWCNT=
==Transition Structure==
===ONIOM(B3LYP/6-31G*:B3LYP/STO-3G)===

{| class="wikitable"
|[[File:Benz TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Benz42 TS B31.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 TS benz.gif|300px]]
|-
|Transition structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:B3LYP/STO-3G). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:B3LYP/STO-3G).
|Single imaginary frequency at jjjjjj cm-1
|}

==Product Structure==
===ONIOM(B3LYP/6-31G*:B3LYP/STO-3G)===

{| class="wikitable"
|[[File:Benz prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Benz42 prod B31.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:B3LYP/STO-3G). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:B3LYP/STO-3G).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

Functionalisation of Carbon Nanotube Sidewalls by Cycloaddition Reactions:Computationally Investigating ONIOM Method Combinations

2016-06-07T09:52:03Z

Wh1413: /* ONIOM(B3LYP/6-31G*:PM3) */

=Diels-Alder Cycloaddition of Quinodimethane to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 quino TS.gif.gif|300px]]
|-
|Transition structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at -539.76 cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=1,3-dipolar Cycloaddition of Ozone to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS a.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C1-C2 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C2-C3 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS d.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C2-C3 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the 1,3-dipolar cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}

==C2-C3 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the 1,3-dipolar cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[2+1]-Cycloaddition of Dichlorocarbene to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene aPM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 carbene TS.gif|300px]]
|-
|Transition structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the [2+1]-cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene s aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the [2+1]-cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[4+2]-Cycloaddition of Benzyne to (10,0)-SWCNT=
==Transition Structure==
===ONIOM(B3LYP/6-31G*:B3LYP/STO-3G)===

{| class="wikitable"
|[[File:Benz TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Benz42 TS B31.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 TS benz.gif|300px]]
|-
|Transition structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:B3LYP/STO-3G). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:B3LYP/STO-3G).
|Single imaginary frequency at jjjjjj cm-1
|}

==Product Structure==
===ONIOM(B3LYP/6-31G*:B3LYP/STO-3G)===

{| class="wikitable"
|[[File:Benz prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Benz42 prod B31.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:B3LYP/STO-3G). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:B3LYP/STO-3G).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

Functionalisation of Carbon Nanotube Sidewalls by Cycloaddition Reactions:Computationally Investigating ONIOM Method Combinations

2016-06-07T09:51:15Z

Wh1413: /* ONIOM(B3LYP/6-31G*:B3LYP/STO-3G) */

=Diels-Alder Cycloaddition of Quinodimethane to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 quino TS.gif.gif|300px]]
|-
|Transition structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=1,3-dipolar Cycloaddition of Ozone to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS a.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C1-C2 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C2-C3 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS d.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C2-C3 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the 1,3-dipolar cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}

==C2-C3 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the 1,3-dipolar cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[2+1]-Cycloaddition of Dichlorocarbene to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene aPM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 carbene TS.gif|300px]]
|-
|Transition structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the [2+1]-cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene s aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the [2+1]-cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[4+2]-Cycloaddition of Benzyne to (10,0)-SWCNT=
==Transition Structure==
===ONIOM(B3LYP/6-31G*:B3LYP/STO-3G)===

{| class="wikitable"
|[[File:Benz TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Benz42 TS B31.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 TS benz.gif|300px]]
|-
|Transition structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:B3LYP/STO-3G). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:B3LYP/STO-3G).
|Single imaginary frequency at jjjjjj cm-1
|}

==Product Structure==
===ONIOM(B3LYP/6-31G*:B3LYP/STO-3G)===

{| class="wikitable"
|[[File:Benz prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Benz42 prod B31.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:B3LYP/STO-3G). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:B3LYP/STO-3G).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

File:Benz prod.png

2016-06-07T09:50:53Z

Wh1413:

Functionalisation of Carbon Nanotube Sidewalls by Cycloaddition Reactions:Computationally Investigating ONIOM Method Combinations

2016-06-07T09:47:53Z

Wh1413: /* ONIOM(B3LYP/6-31G*:B3LYP/STO-3G) */

=Diels-Alder Cycloaddition of Quinodimethane to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 quino TS.gif.gif|300px]]
|-
|Transition structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=1,3-dipolar Cycloaddition of Ozone to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS a.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C1-C2 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C2-C3 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS d.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C2-C3 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the 1,3-dipolar cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}

==C2-C3 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the 1,3-dipolar cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[2+1]-Cycloaddition of Dichlorocarbene to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene aPM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 carbene TS.gif|300px]]
|-
|Transition structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the [2+1]-cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene s aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the [2+1]-cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[4+2]-Cycloaddition of Benzyne to (10,0)-SWCNT=
==Transition Structure==
===ONIOM(B3LYP/6-31G*:B3LYP/STO-3G)===

{| class="wikitable"
|[[File:Benz TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Benz42 TS B31.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 TS benz.gif|300px]]
|-
|Transition structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:B3LYP/STO-3G). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:B3LYP/STO-3G).
|Single imaginary frequency at jjjjjj cm-1
|}

==Product Structure==
===ONIOM(B3LYP/6-31G*:B3LYP/STO-3G)===

{| class="wikitable"
|[[File:PM3 carbene prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Benz42 prod B31.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:B3LYP/STO-3G). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:B3LYP/STO-3G).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

File:Benz42 prod B31.pdb

2016-06-07T09:47:35Z

Wh1413:

Functionalisation of Carbon Nanotube Sidewalls by Cycloaddition Reactions:Computationally Investigating ONIOM Method Combinations

2016-06-07T09:46:23Z

Wh1413: /* ONIOM(B3LYP/6-31G*:B3LYP/STO-3G) */

=Diels-Alder Cycloaddition of Quinodimethane to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 quino TS.gif.gif|300px]]
|-
|Transition structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=1,3-dipolar Cycloaddition of Ozone to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS a.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C1-C2 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C2-C3 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS d.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C2-C3 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the 1,3-dipolar cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}

==C2-C3 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the 1,3-dipolar cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[2+1]-Cycloaddition of Dichlorocarbene to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene aPM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 carbene TS.gif|300px]]
|-
|Transition structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the [2+1]-cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene s aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the [2+1]-cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[4+2]-Cycloaddition of Benzyne to (10,0)-SWCNT=
==Transition Structure==
===ONIOM(B3LYP/6-31G*:B3LYP/STO-3G)===

{| class="wikitable"
|[[File:Benz TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Benz42 TS B31.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 TS benz.gif|300px]]
|-
|Transition structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:B3LYP/STO-3G). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:B3LYP/STO-3G).
|Single imaginary frequency at jjjjjj cm-1
|}

==Product Structure==
===ONIOM(B3LYP/6-31G*:B3LYP/STO-3G)===

{| class="wikitable"
|[[File:PM3 carbene prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene s aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:B3LYP/STO-3G). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:B3LYP/STO-3G).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

File:Benz TS.png

2016-06-07T09:45:58Z

Wh1413:

Functionalisation of Carbon Nanotube Sidewalls by Cycloaddition Reactions:Computationally Investigating ONIOM Method Combinations

2016-06-07T09:42:02Z

Wh1413: /* ONIOM(B3LYP/6-31G*:B3LYP/STO-3G) */

=Diels-Alder Cycloaddition of Quinodimethane to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 quino TS.gif.gif|300px]]
|-
|Transition structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=1,3-dipolar Cycloaddition of Ozone to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS a.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C1-C2 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C2-C3 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS d.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C2-C3 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the 1,3-dipolar cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}

==C2-C3 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the 1,3-dipolar cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[2+1]-Cycloaddition of Dichlorocarbene to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene aPM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 carbene TS.gif|300px]]
|-
|Transition structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the [2+1]-cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene s aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the [2+1]-cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[4+2]-Cycloaddition of Benzyne to (10,0)-SWCNT=
==Transition Structure==
===ONIOM(B3LYP/6-31G*:B3LYP/STO-3G)===

{| class="wikitable"
|[[File:PM3 carbene TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Benz42 TS B31.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 TS benz.gif|300px]]
|-
|Transition structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:B3LYP/STO-3G). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:B3LYP/STO-3G).
|Single imaginary frequency at jjjjjj cm-1
|}

==Product Structure==
===ONIOM(B3LYP/6-31G*:B3LYP/STO-3G)===

{| class="wikitable"
|[[File:PM3 carbene prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene s aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:B3LYP/STO-3G). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:B3LYP/STO-3G).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

File:Benz42 TS B31.pdb

2016-06-07T09:41:42Z

Wh1413:

Functionalisation of Carbon Nanotube Sidewalls by Cycloaddition Reactions:Computationally Investigating ONIOM Method Combinations

2016-06-07T09:40:56Z

Wh1413: /* ONIOM(B3LYP/6-31G*:B3LYP/STO-3G) */

=Diels-Alder Cycloaddition of Quinodimethane to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 quino TS.gif.gif|300px]]
|-
|Transition structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=1,3-dipolar Cycloaddition of Ozone to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS a.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C1-C2 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C2-C3 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS d.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C2-C3 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the 1,3-dipolar cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}

==C2-C3 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the 1,3-dipolar cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[2+1]-Cycloaddition of Dichlorocarbene to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene aPM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 carbene TS.gif|300px]]
|-
|Transition structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the [2+1]-cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene s aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the [2+1]-cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[4+2]-Cycloaddition of Benzyne to (10,0)-SWCNT=
==Transition Structure==
===ONIOM(B3LYP/6-31G*:B3LYP/STO-3G)===

{| class="wikitable"
|[[File:PM3 carbene TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene aPM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 TS benz.gif|300px]]
|-
|Transition structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:B3LYP/STO-3G). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:B3LYP/STO-3G).
|Single imaginary frequency at jjjjjj cm-1
|}

==Product Structure==
===ONIOM(B3LYP/6-31G*:B3LYP/STO-3G)===

{| class="wikitable"
|[[File:PM3 carbene prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene s aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:B3LYP/STO-3G). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:B3LYP/STO-3G).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

File:PM3 TS benz.gif

2016-06-07T09:40:13Z

Wh1413:

Functionalisation of Carbon Nanotube Sidewalls by Cycloaddition Reactions:Computationally Investigating ONIOM Method Combinations

2016-06-07T09:38:23Z

Wh1413: /* ONIOM(B3LYP/6-31G*:B3LYP/STO-3G) */

=Diels-Alder Cycloaddition of Quinodimethane to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 quino TS.gif.gif|300px]]
|-
|Transition structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=1,3-dipolar Cycloaddition of Ozone to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS a.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C1-C2 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C2-C3 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS d.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C2-C3 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the 1,3-dipolar cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}

==C2-C3 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the 1,3-dipolar cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[2+1]-Cycloaddition of Dichlorocarbene to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene aPM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 carbene TS.gif|300px]]
|-
|Transition structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the [2+1]-cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene s aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the [2+1]-cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[4+2]-Cycloaddition of Benzyne to (10,0)-SWCNT=
==Transition Structure==
===ONIOM(B3LYP/6-31G*:B3LYP/STO-3G)===

{| class="wikitable"
|[[File:PM3 carbene TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene aPM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 carbene TS.gif|300px]]
|-
|Transition structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:B3LYP/STO-3G). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:B3LYP/STO-3G).
|Single imaginary frequency at jjjjjj cm-1
|}

==Product Structure==
===ONIOM(B3LYP/6-31G*:B3LYP/STO-3G)===

{| class="wikitable"
|[[File:PM3 carbene prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene s aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:B3LYP/STO-3G). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:B3LYP/STO-3G).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

Functionalisation of Carbon Nanotube Sidewalls by Cycloaddition Reactions:Computationally Investigating ONIOM Method Combinations

2016-06-07T09:37:13Z

Wh1413: /* ONIOM(B3LYP/6-31G*:B3LYP/STO-3G) */

=Diels-Alder Cycloaddition of Quinodimethane to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 quino TS.gif.gif|300px]]
|-
|Transition structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=1,3-dipolar Cycloaddition of Ozone to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS a.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C1-C2 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C2-C3 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS d.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C2-C3 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the 1,3-dipolar cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}

==C2-C3 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the 1,3-dipolar cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[2+1]-Cycloaddition of Dichlorocarbene to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene aPM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 carbene TS.gif|300px]]
|-
|Transition structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the [2+1]-cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene s aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the [2+1]-cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[4+2]-Cycloaddition of Benzyne to (10,0)-SWCNT=
==Transition Structure==
===ONIOM(B3LYP/6-31G*:B3LYP/STO-3G)===

{| class="wikitable"
|[[File:PM3 carbene TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene aPM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 carbene TS.gif|300px]]
|-
|Transition structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:B3LYP/STO-3G). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:B3LYP/STO-3G).
|Single imaginary frequency at jjjjjj cm-1
|}

==Product Structure==
===ONIOM(B3LYP/6-31G*:B3LYP/STO-3G)===

Functionalisation of Carbon Nanotube Sidewalls by Cycloaddition Reactions:Computationally Investigating ONIOM Method Combinations

2016-06-07T09:36:37Z

Wh1413: /* ONIOM(B3LYP/6-31G*:B3LYP/STO-3G) */

=Diels-Alder Cycloaddition of Quinodimethane to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 quino TS.gif.gif|300px]]
|-
|Transition structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=1,3-dipolar Cycloaddition of Ozone to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS a.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C1-C2 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C2-C3 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS d.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C2-C3 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the 1,3-dipolar cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}

==C2-C3 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the 1,3-dipolar cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[2+1]-Cycloaddition of Dichlorocarbene to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene aPM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 carbene TS.gif|300px]]
|-
|Transition structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the [2+1]-cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene s aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the [2+1]-cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[4+2]-Cycloaddition of Benzyne to (10,0)-SWCNT=
==Transition Structure==
===ONIOM(B3LYP/6-31G*:B3LYP/STO-3G)===

{| class="wikitable"
|[[File:PM3 carbene TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene aPM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 carbene TS.gif|300px]]
|-
|Transition structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:B3LYP/STO-3G). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:B3LYP/STO-3G).
|Single imaginary frequency at jjjjjj cm-1
|}

Functionalisation of Carbon Nanotube Sidewalls by Cycloaddition Reactions:Computationally Investigating ONIOM Method Combinations

2016-06-07T09:35:54Z

Wh1413: /* ONIOM(B3LYP/6-31G*:B3LYP/STO-3G) */

=Diels-Alder Cycloaddition of Quinodimethane to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 quino TS.gif.gif|300px]]
|-
|Transition structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=1,3-dipolar Cycloaddition of Ozone to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS a.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C1-C2 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C2-C3 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS d.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C2-C3 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the 1,3-dipolar cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}

==C2-C3 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the 1,3-dipolar cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[2+1]-Cycloaddition of Dichlorocarbene to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene aPM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 carbene TS.gif|300px]]
|-
|Transition structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the [2+1]-cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene s aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the [2+1]-cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[4+2]-Cycloaddition of Benzyne to (10,0)-SWCNT=
===ONIOM(B3LYP/6-31G*:B3LYP/STO-3G)===

{| class="wikitable"
|[[File:PM3 carbene TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene aPM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 carbene TS.gif|300px]]
|-
|Transition structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:B3LYP/STO-3G). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the [4+2]-cycloaddition<br/>of benzyne to (10,0)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:B3LYP/STO-3G).
|Single imaginary frequency at jjjjjj cm-1
|}

Functionalisation of Carbon Nanotube Sidewalls by Cycloaddition Reactions:Computationally Investigating ONIOM Method Combinations

2016-06-07T09:34:17Z

Wh1413: /* ONIOM(B3LYP/6-31G*:PM3) */

=Diels-Alder Cycloaddition of Quinodimethane to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 quino TS.gif.gif|300px]]
|-
|Transition structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=1,3-dipolar Cycloaddition of Ozone to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS a.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C1-C2 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C2-C3 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS d.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C2-C3 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the 1,3-dipolar cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}

==C2-C3 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the 1,3-dipolar cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[2+1]-Cycloaddition of Dichlorocarbene to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene aPM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 carbene TS.gif|300px]]
|-
|Transition structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the [2+1]-cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene s aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the [2+1]-cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[4+2]-Cycloaddition of Benzyne to (10,0)-SWCNT=
===ONIOM(B3LYP/6-31G*:B3LYP/STO-3G)===

Functionalisation of Carbon Nanotube Sidewalls by Cycloaddition Reactions:Computationally Investigating ONIOM Method Combinations

2016-06-07T09:33:57Z

Wh1413: /* ONIOM(B3LYP/6-31G*:PM3) */

=Diels-Alder Cycloaddition of Quinodimethane to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 quino TS.gif.gif|300px]]
|-
|Transition structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=1,3-dipolar Cycloaddition of Ozone to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS a.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C1-C2 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C2-C3 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS d.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C2-C3 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the 1,3-dipolar cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}

==C2-C3 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the 1,3-dipolar cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[2+1]-Cycloaddition of Dichlorocarbene to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene aPM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 carbene TS.gif|300px]]
|-
|Transition structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the [2+1]-cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Lowest Real Imaginary Frequency at 147.32 cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene s aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the [2+1]-cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[4+2]-Cycloaddition of Benzyne to (10,0)-SWCNT=
===ONIOM(B3LYP/6-31G*:B3LYP/STO-3G)===

Functionalisation of Carbon Nanotube Sidewalls by Cycloaddition Reactions:Computationally Investigating ONIOM Method Combinations

2016-06-07T09:33:42Z

Wh1413: /* ONIOM(B3LYP/6-31G*:PM3) */

=Diels-Alder Cycloaddition of Quinodimethane to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 quino TS.gif.gif|300px]]
|-
|Transition structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=1,3-dipolar Cycloaddition of Ozone to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS a.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C1-C2 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C2-C3 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS d.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C2-C3 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Lowest Real Imaginary Frequency at 147.32 cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the 1,3-dipolar cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}

==C2-C3 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the 1,3-dipolar cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[2+1]-Cycloaddition of Dichlorocarbene to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene aPM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 carbene TS.gif|300px]]
|-
|Transition structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the [2+1]-cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Lowest Real Imaginary Frequency at 147.32 cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene s aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the [2+1]-cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[4+2]-Cycloaddition of Benzyne to (10,0)-SWCNT=
===ONIOM(B3LYP/6-31G*:B3LYP/STO-3G)===

Functionalisation of Carbon Nanotube Sidewalls by Cycloaddition Reactions:Computationally Investigating ONIOM Method Combinations

2016-06-07T09:32:52Z

Wh1413: /* ONIOM(B3LYP/6-31G*:PM3) */

=Diels-Alder Cycloaddition of Quinodimethane to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 quino TS.gif.gif|300px]]
|-
|Transition structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=1,3-dipolar Cycloaddition of Ozone to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS a.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C1-C2 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Lowest Real Imaginary Frequency at 147.32 cm-1
|}

==C2-C3 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS d.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C2-C3 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Lowest Real Imaginary Frequency at 147.32 cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the 1,3-dipolar cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}

==C2-C3 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the 1,3-dipolar cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[2+1]-Cycloaddition of Dichlorocarbene to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene aPM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 carbene TS.gif|300px]]
|-
|Transition structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the [2+1]-cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Lowest Real Imaginary Frequency at 147.32 cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene s aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the [2+1]-cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[4+2]-Cycloaddition of Benzyne to (10,0)-SWCNT=
===ONIOM(B3LYP/6-31G*:B3LYP/STO-3G)===

Functionalisation of Carbon Nanotube Sidewalls by Cycloaddition Reactions:Computationally Investigating ONIOM Method Combinations

2016-06-07T09:32:19Z

Wh1413: /* ONIOM(B3LYP/6-31G*:PM3) */

=Diels-Alder Cycloaddition of Quinodimethane to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 quino TS.gif.gif|300px]]
|-
|Transition structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=1,3-dipolar Cycloaddition of Ozone to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS a.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C1-C2 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Lowest Real Imaginary Frequency at 147.32 cm-1
|}

==C2-C3 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS d.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C2-C3 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Lowest Real Imaginary Frequency at 147.32 cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the 1,3-dipolar cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}

==C2-C3 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the 1,3-dipolar cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[2+1]-Cycloaddition of Dichlorocarbene to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene aPM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 carbene TS.gif|300px]]
|-
|Transition structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the [2+1]-cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Lowest Real Imaginary Frequency at 147.32 cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene s aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Imaginary Frequency Vibration at -955.98 cm-1 <br>leading to the Diels-Alder reaction after AM1 <br>optimisation
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[4+2]-Cycloaddition of Benzyne to (10,0)-SWCNT=
===ONIOM(B3LYP/6-31G*:B3LYP/STO-3G)===

Functionalisation of Carbon Nanotube Sidewalls by Cycloaddition Reactions:Computationally Investigating ONIOM Method Combinations

2016-06-07T09:31:42Z

Wh1413: /* ONIOM(B3LYP/6-31G*:PM3) */

=Diels-Alder Cycloaddition of Quinodimethane to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 quino TS.gif.gif|300px]]
|-
|Transition structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=1,3-dipolar Cycloaddition of Ozone to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS a.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C1-C2 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Lowest Real Imaginary Frequency at 147.32 cm-1
|}

==C2-C3 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS d.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C2-C3 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Lowest Real Imaginary Frequency at 147.32 cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the 1,3-dipolar cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}

==C2-C3 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Imaginary Frequency Vibration at -955.98 cm-1 <br>leading to the Diels-Alder reaction after AM1 <br>optimisation
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[2+1]-Cycloaddition of Dichlorocarbene to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene aPM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 carbene TS.gif|300px]]
|-
|Transition structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the [2+1]-cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Lowest Real Imaginary Frequency at 147.32 cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene s aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Imaginary Frequency Vibration at -955.98 cm-1 <br>leading to the Diels-Alder reaction after AM1 <br>optimisation
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[4+2]-Cycloaddition of Benzyne to (10,0)-SWCNT=
===ONIOM(B3LYP/6-31G*:B3LYP/STO-3G)===

Functionalisation of Carbon Nanotube Sidewalls by Cycloaddition Reactions:Computationally Investigating ONIOM Method Combinations

2016-06-07T09:31:05Z

Wh1413: /* ONIOM(B3LYP/6-31G*:PM3) */

=Diels-Alder Cycloaddition of Quinodimethane to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 quino TS.gif.gif|300px]]
|-
|Transition structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol product structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=1,3-dipolar Cycloaddition of Ozone to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS a.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C1-C2 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Lowest Real Imaginary Frequency at 147.32 cm-1
|}

==C2-C3 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS d.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C2-C3 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Lowest Real Imaginary Frequency at 147.32 cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Imaginary Frequency Vibration at -955.98 cm-1 <br>leading to the Diels-Alder reaction after AM1 <br>optimisation
|}

==C2-C3 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Imaginary Frequency Vibration at -955.98 cm-1 <br>leading to the Diels-Alder reaction after AM1 <br>optimisation
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[2+1]-Cycloaddition of Dichlorocarbene to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene aPM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 carbene TS.gif|300px]]
|-
|Transition structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the [2+1]-cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Lowest Real Imaginary Frequency at 147.32 cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene s aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Imaginary Frequency Vibration at -955.98 cm-1 <br>leading to the Diels-Alder reaction after AM1 <br>optimisation
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[4+2]-Cycloaddition of Benzyne to (10,0)-SWCNT=
===ONIOM(B3LYP/6-31G*:B3LYP/STO-3G)===

Functionalisation of Carbon Nanotube Sidewalls by Cycloaddition Reactions:Computationally Investigating ONIOM Method Combinations

2016-06-07T09:28:33Z

Wh1413: /* ONIOM(B3LYP/6-31G*:PM3) */

=Diels-Alder Cycloaddition of Quinodimethane to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 quino TS.gif.gif|300px]]
|-
|Transition structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Imaginary Frequency Vibration at -955.98 cm-1 <br>leading to the Diels-Alder reaction after AM1 <br>optimisation
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=1,3-dipolar Cycloaddition of Ozone to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS a.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C1-C2 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Lowest Real Imaginary Frequency at 147.32 cm-1
|}

==C2-C3 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS d.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C2-C3 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Lowest Real Imaginary Frequency at 147.32 cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Imaginary Frequency Vibration at -955.98 cm-1 <br>leading to the Diels-Alder reaction after AM1 <br>optimisation
|}

==C2-C3 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Imaginary Frequency Vibration at -955.98 cm-1 <br>leading to the Diels-Alder reaction after AM1 <br>optimisation
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[2+1]-Cycloaddition of Dichlorocarbene to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene aPM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 carbene TS.gif|300px]]
|-
|Transition structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the [2+1]-cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Lowest Real Imaginary Frequency at 147.32 cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene s aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Imaginary Frequency Vibration at -955.98 cm-1 <br>leading to the Diels-Alder reaction after AM1 <br>optimisation
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[4+2]-Cycloaddition of Benzyne to (10,0)-SWCNT=
===ONIOM(B3LYP/6-31G*:B3LYP/STO-3G)===

Functionalisation of Carbon Nanotube Sidewalls by Cycloaddition Reactions:Computationally Investigating ONIOM Method Combinations

2016-06-07T09:27:59Z

Wh1413: /* ONIOM(B3LYP/6-31G*:PM3) */

=Diels-Alder Cycloaddition of Quinodimethane to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 quino TS.gif.gif|300px]]
|-
|Transition structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Imaginary Frequency Vibration at -955.98 cm-1 <br>leading to the Diels-Alder reaction after AM1 <br>optimisation
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=1,3-dipolar Cycloaddition of Ozone to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS a.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C1-C2 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Lowest Real Imaginary Frequency at 147.32 cm-1
|}

==C2-C3 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS d.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C2-C3 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Lowest Real Imaginary Frequency at 147.32 cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Imaginary Frequency Vibration at -955.98 cm-1 <br>leading to the Diels-Alder reaction after AM1 <br>optimisation
|}

==C2-C3 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Imaginary Frequency Vibration at -955.98 cm-1 <br>leading to the Diels-Alder reaction after AM1 <br>optimisation
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[2+1]-Cycloaddition of Dichlorocarbene to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene aPM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 carbene TS.gif|300px]]
|-
|Transition structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the [2+1]-cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Lowest Real Imaginary Frequency at 147.32 cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene s aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Guess TS
|Imaginary Frequency Vibration at -955.98 cm-1 <br>leading to the Diels-Alder reaction after AM1 <br>optimisation
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[4+2]-Cycloaddition of Benzyne to (10,0)-SWCNT=
===ONIOM(B3LYP/6-31G*:B3LYP/STO-3G)===

Functionalisation of Carbon Nanotube Sidewalls by Cycloaddition Reactions:Computationally Investigating ONIOM Method Combinations

2016-06-07T09:27:27Z

Wh1413: /* ONIOM(B3LYP/6-31G*:PM3) */

=Diels-Alder Cycloaddition of Quinodimethane to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 quino TS.gif.gif|300px]]
|-
|Transition structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Imaginary Frequency Vibration at -955.98 cm-1 <br>leading to the Diels-Alder reaction after AM1 <br>optimisation
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=1,3-dipolar Cycloaddition of Ozone to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS a.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C1-C2 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Lowest Real Imaginary Frequency at 147.32 cm-1
|}

==C2-C3 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS d.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C2-C3 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Lowest Real Imaginary Frequency at 147.32 cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Imaginary Frequency Vibration at -955.98 cm-1 <br>leading to the Diels-Alder reaction after AM1 <br>optimisation
|}

==C2-C3 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Guess TS
|Imaginary Frequency Vibration at -955.98 cm-1 <br>leading to the Diels-Alder reaction after AM1 <br>optimisation
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[2+1]-Cycloaddition of Dichlorocarbene to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene aPM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 carbene TS.gif|300px]]
|-
|Transition structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the [2+1]-cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Lowest Real Imaginary Frequency at 147.32 cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene s aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Guess TS
|Imaginary Frequency Vibration at -955.98 cm-1 <br>leading to the Diels-Alder reaction after AM1 <br>optimisation
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[4+2]-Cycloaddition of Benzyne to (10,0)-SWCNT=
===ONIOM(B3LYP/6-31G*:B3LYP/STO-3G)===

Functionalisation of Carbon Nanotube Sidewalls by Cycloaddition Reactions:Computationally Investigating ONIOM Method Combinations

2016-06-07T09:27:04Z

Wh1413: /* ONIOM(B3LYP/6-31G*:PM3) */

=Diels-Alder Cycloaddition of Quinodimethane to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 quino TS.gif.gif|300px]]
|-
|Transition structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Imaginary Frequency Vibration at -955.98 cm-1 <br>leading to the Diels-Alder reaction after AM1 <br>optimisation
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=1,3-dipolar Cycloaddition of Ozone to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS a.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C1-C2 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Lowest Real Imaginary Frequency at 147.32 cm-1
|}

==C2-C3 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS d.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C2-C3 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Lowest Real Imaginary Frequency at 147.32 cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the [2+1]-cycloaddition<br/>of ozone to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Imaginary Frequency Vibration at -955.98 cm-1 <br>leading to the Diels-Alder reaction after AM1 <br>optimisation
|}

==C2-C3 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Guess TS
|Imaginary Frequency Vibration at -955.98 cm-1 <br>leading to the Diels-Alder reaction after AM1 <br>optimisation
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[2+1]-Cycloaddition of Dichlorocarbene to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene aPM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 carbene TS.gif|300px]]
|-
|Transition structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the [2+1]-cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Lowest Real Imaginary Frequency at 147.32 cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene s aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Guess TS
|Imaginary Frequency Vibration at -955.98 cm-1 <br>leading to the Diels-Alder reaction after AM1 <br>optimisation
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[4+2]-Cycloaddition of Benzyne to (10,0)-SWCNT=
===ONIOM(B3LYP/6-31G*:B3LYP/STO-3G)===

Functionalisation of Carbon Nanotube Sidewalls by Cycloaddition Reactions:Computationally Investigating ONIOM Method Combinations

2016-06-07T09:26:15Z

Wh1413: /* ONIOM(B3LYP/6-31G*:PM3) */

=Diels-Alder Cycloaddition of Quinodimethane to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 quino TS.gif.gif|300px]]
|-
|Transition structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the Diels-Alder<br/>cycloaddition of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Single imaginary frequency at jjjjjj cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 quino prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Quino aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Product structure of the Diels-Alder cycloaddition<br/>of quinodimethane to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Imaginary Frequency Vibration at -955.98 cm-1 <br>leading to the Diels-Alder reaction after AM1 <br>optimisation
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=1,3-dipolar Cycloaddition of Ozone to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS a.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C1-C2 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Lowest Real Imaginary Frequency at 147.32 cm-1
|}

==C2-C3 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz TS d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dTS PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 oz TS d.gif|300px]]
|-
|Transition structure of the 1,3-dipolar cycloaddition<br/>of ozone to (5,5)-SWCNT at the C2-C3 bond, calculated<br/>using ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the 1,3-dipolar<br/>cycloaddition of ozone to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Lowest Real Imaginary Frequency at 147.32 cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod a.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Guess TS
|Imaginary Frequency Vibration at -955.98 cm-1 <br>leading to the Diels-Alder reaction after AM1 <br>optimisation
|}

==C2-C3 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 oz prod d.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Oz dprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Guess TS
|Imaginary Frequency Vibration at -955.98 cm-1 <br>leading to the Diels-Alder reaction after AM1 <br>optimisation
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[2+1]-Cycloaddition of Dichlorocarbene to (5,5)-SWCNT=
==C1-C2 Transition Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene TS.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene aPM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|[[File:PM3 carbene TS.gif|300px]]
|-
|Transition structure of the [2+1]-cycloaddition<br/>of dichlorocarbene to (5,5)-SWCNT calculated using<br/>ONIOM(B3LYP/6-31G*:PM3). The high level of theory<br/>is represented as ball and stick, and the wireframe<br/>represents the lower level of theory.
|Jmol transition structure of the [2+1]-cycloaddition<br/>of quinodimethane to (5,5)-SWCNT<br/>calculated using ONIOM(B3LYP/6-31G*:PM3).
|Lowest Real Imaginary Frequency at 147.32 cm-1
|}

==C1-C2 Product Structure==
===ONIOM(B3LYP/6-31G*:PM3)===

{| class="wikitable"
|[[File:PM3 carbene prod.png|300px]]
|<jmol>
<jmolApplet>
<color>#E0FFFF</color><size>300</size>
<script>frame 15;vibration 1.5; frank=off
</script><uploadedFileContents>Carbene s aprod PM3.pdb</uploadedFileContents>
</jmolApplet>
</jmol>
|-
|Guess TS
|Imaginary Frequency Vibration at -955.98 cm-1 <br>leading to the Diels-Alder reaction after AM1 <br>optimisation
|}
<br/>
<br/>
<br/>
<br/>
<br/>

=[4+2]-Cycloaddition of Benzyne to (10,0)-SWCNT=
===ONIOM(B3LYP/6-31G*:B3LYP/STO-3G)===

Functionalisation of Carbon Nanotube Sidewalls by Cycloaddition Reactions:Computationally Investigating ONIOM Method Combinations

2016-06-07T09:25:25Z

Wh1413: /* ONIOM(B3LYP/6-31G*:PM3) */

Functionalisation of Carbon Nanotube Sidewalls by Cycloaddition Reactions:Computationally Investigating ONIOM Method Combinations

2016-06-07T09:24:22Z

Wh1413: /* ONIOM(B3LYP/6-31G*:PM3) */

Functionalisation of Carbon Nanotube Sidewalls by Cycloaddition Reactions:Computationally Investigating ONIOM Method Combinations

2016-06-07T09:23:23Z

Wh1413: /* ONIOM(B3LYP/6-31G*:PM3) */

Functionalisation of Carbon Nanotube Sidewalls by Cycloaddition Reactions:Computationally Investigating ONIOM Method Combinations

2016-06-07T09:22:28Z

Wh1413: /* ONIOM(B3LYP/6-31G*:PM3) */

Functionalisation of Carbon Nanotube Sidewalls by Cycloaddition Reactions:Computationally Investigating ONIOM Method Combinations

2016-06-07T09:21:33Z

Wh1413: /* ONIOM(B3LYP/6-31G*:PM3) */

Functionalisation of Carbon Nanotube Sidewalls by Cycloaddition Reactions:Computationally Investigating ONIOM Method Combinations

2016-06-07T09:20:36Z

Wh1413: /* ONIOM(B3LYP/6-31G*:PM3) */

Functionalisation of Carbon Nanotube Sidewalls by Cycloaddition Reactions:Computationally Investigating ONIOM Method Combinations

2016-06-07T09:20:09Z

Wh1413: /* ONIOM(B3LYP/6-31G*:PM3) */

Functionalisation of Carbon Nanotube Sidewalls by Cycloaddition Reactions:Computationally Investigating ONIOM Method Combinations

2016-06-07T09:19:14Z

Wh1413: /* ONIOM(B3LYP/6-31G*:PM3) */

Functionalisation of Carbon Nanotube Sidewalls by Cycloaddition Reactions:Computationally Investigating ONIOM Method Combinations

2016-06-06T10:02:42Z

Wh1413: /* [4+2]-Cycloaddition of Benzyne to (10,0)-SWCNT */

File:PM3 carbene prod.png

2016-06-06T09:58:59Z

Wh1413: Wh1413 uploaded a new version of File:PM3 carbene prod.png

Functionalisation of Carbon Nanotube Sidewalls by Cycloaddition Reactions:Computationally Investigating ONIOM Method Combinations

2016-06-06T09:55:00Z

Wh1413: /* ONIOM(B3LYP/6-31G*:PM3) */

File:PM3 carbene prod.png

2016-06-06T09:54:20Z

Wh1413:

Functionalisation of Carbon Nanotube Sidewalls by Cycloaddition Reactions:Computationally Investigating ONIOM Method Combinations

2016-06-06T09:36:25Z

Wh1413: /* ONIOM(B3LYP/6-31G*:PM3) */

File:Carbene s aprod PM3.pdb

2016-06-06T09:35:41Z

Wh1413:

Functionalisation of Carbon Nanotube Sidewalls by Cycloaddition Reactions:Computationally Investigating ONIOM Method Combinations

2016-06-06T09:26:40Z

Wh1413: /* ONIOM(B3LYP/6-31G*:PM3) */

Functionalisation of Carbon Nanotube Sidewalls by Cycloaddition Reactions:Computationally Investigating ONIOM Method Combinations

2016-06-06T09:25:55Z

Wh1413: /* ONIOM(B3LYP/6-31G*:PM3) */

Functionalisation of Carbon Nanotube Sidewalls by Cycloaddition Reactions:Computationally Investigating ONIOM Method Combinations

2016-06-06T09:25:22Z

Wh1413: /* ONIOM(B3LYP/6-31G*:PM3) */

Functionalisation of Carbon Nanotube Sidewalls by Cycloaddition Reactions:Computationally Investigating ONIOM Method Combinations

2016-06-06T09:25:03Z

Wh1413: /* ONIOM(B3LYP/6-31G*:PM3) */

Functionalisation of Carbon Nanotube Sidewalls by Cycloaddition Reactions:Computationally Investigating ONIOM Method Combinations

2016-06-06T09:24:27Z

Wh1413: /* ONIOM(B3LYP/6-31G*:PM3) */