Diels-Alder Cycloaddition of Quinodimethane to (5,5)-SWCNT

C1-C2 Transition Structure

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

Transition structure of the Diels-Alder cycloaddition
of quinodimethane to (5,5)-SWCNT calculated using
ONIOM(B3LYP/6-31G*:PM3). The high level of theory
is represented as ball and stick, and the wireframe
represents the lower level of theory.

Jmol transition structure of the Diels-Alder
cycloaddition of quinodimethane to (5,5)-SWCNT
calculated using ONIOM(B3LYP/6-31G*:PM3).

Single imaginary frequency at -539.76 cm-1

C1-C2 Product Structure

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

Product structure of the Diels-Alder cycloaddition
of quinodimethane to (5,5)-SWCNT calculated using
ONIOM(B3LYP/6-31G*:PM3). The high level of theory
is represented as ball and stick, and the wireframe
represents the lower level of theory.

Jmol product structure of the Diels-Alder
cycloaddition of quinodimethane to (5,5)-SWCNT
calculated using ONIOM(B3LYP/6-31G*:PM3).

1,3-dipolar Cycloaddition of Ozone to (5,5)-SWCNT

C1-C2 Transition Structure

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

Transition structure of the 1,3-dipolar cycloaddition
of ozone to (5,5)-SWCNT at the C1-C2 bond, calculated
using ONIOM(B3LYP/6-31G*:PM3). The high level of theory
is represented as ball and stick, and the wireframe
represents the lower level of theory.

Jmol transition structure of the 1,3-dipolar
cycloaddition of ozone to (5,5)-SWCNT
calculated using ONIOM(B3LYP/6-31G*:PM3).

Single imaginary frequency at -303.67 cm-1

C2-C3 Transition Structure

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

Transition structure of the 1,3-dipolar cycloaddition
of ozone to (5,5)-SWCNT at the C2-C3 bond, calculated
using ONIOM(B3LYP/6-31G*:PM3). The high level of theory
is represented as ball and stick, and the wireframe
represents the lower level of theory.

Jmol transition structure of the 1,3-dipolar
cycloaddition of ozone to (5,5)-SWCNT
calculated using ONIOM(B3LYP/6-31G*:PM3).

Single imaginary frequency at -386.92 cm-1

C1-C2 Product Structure

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

Product structure of the 1,3-dipolar cycloaddition
of ozone to (5,5)-SWCNT calculated using
ONIOM(B3LYP/6-31G*:PM3). The high level of theory
is represented as ball and stick, and the wireframe
represents the lower level of theory.

Jmol product structure of the 1,3-dipolar cycloaddition
of quinodimethane to (5,5)-SWCNT
calculated using ONIOM(B3LYP/6-31G*:PM3).

C2-C3 Product Structure

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

Product structure of the 1,3-dipolar cycloaddition
of ozone to (5,5)-SWCNT calculated using
ONIOM(B3LYP/6-31G*:PM3). The high level of theory
is represented as ball and stick, and the wireframe
represents the lower level of theory.

Jmol product structure of the 1,3-dipolar cycloaddition
of quinodimethane to (5,5)-SWCNT
calculated using ONIOM(B3LYP/6-31G*:PM3).

[2+1]-Cycloaddition of Dichlorocarbene to (5,5)-SWCNT

C1-C2 Transition Structure

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

Transition structure of the [2+1]-cycloaddition
of dichlorocarbene to (5,5)-SWCNT calculated using
ONIOM(B3LYP/6-31G*:PM3). The high level of theory
is represented as ball and stick, and the wireframe
represents the lower level of theory.

Jmol transition structure of the [2+1]-cycloaddition
of quinodimethane to (5,5)-SWCNT
calculated using ONIOM(B3LYP/6-31G*:PM3).

Single imaginary frequency at -389.60 cm-1

C1-C2 Product Structure

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

Product structure of the [2+1]-cycloaddition
of dichlorocarbene to (5,5)-SWCNT calculated using
ONIOM(B3LYP/6-31G*:PM3). The high level of theory
is represented as ball and stick, and the wireframe
represents the lower level of theory.

Jmol product structure of the [2+1]-cycloaddition
of quinodimethane to (5,5)-SWCNT
calculated using ONIOM(B3LYP/6-31G*:PM3).

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

Transition Structure

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

Transition structure of the [4+2]-cycloaddition
of benzyne to (10,0)-SWCNT calculated using
ONIOM(B3LYP/6-31G*:B3LYP/STO-3G). The high level of theory
is represented as ball and stick, and the wireframe
represents the lower level of theory.

Jmol transition structure of the [4+2]-cycloaddition
of benzyne to (10,0)-SWCNT
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)

Product structure of the [4+2]-cycloaddition
of benzyne to (10,0)-SWCNT calculated using
ONIOM(B3LYP/6-31G*:B3LYP/STO-3G). The high level of theory
is represented as ball and stick, and the wireframe
represents the lower level of theory.

Jmol product structure of the [4+2]-cycloaddition
of benzyne to (10,0)-SWCNT
calculated using ONIOM(B3LYP/6-31G*:B3LYP/STO-3G).