View source for Rep:Year 3 computational lab physical module 3: Transition structures (ec1412)


== The Cope Rearrangement Tutorial ==

In this tutorial, we are making use of the Cope rearrangement of 1,5-hexadiene to study its chemical reactivity. 

=== Objectives: ===

i) Optimisation of the structure of 1,5-hexadiene

ii) Optimisation of the "Chair" and "Boat" transition structures

iii) Determine the preferred reaction mechanism of 1,5-hexadiene using the optimisation data

== Optimisation of the structure of 1,5-hexadiene ==

=== i) Anti-periplanar conformation ===

<jmol>
<jmolApplet>
<title>1,5-hexadiene app</title><color>white</color>
<size>200</size><script>zoom 5;moveto 4 0 2 0 90 120;spin 2;</script>
<uploadedFileContents>elvin1.mol</uploadedFileContents>
</jmolApplet>
</jmol>

'''Total energy''': -231.69260235 a.u

'''RMS Gradient Norm''': 0.00001824 a.u

'''Dipole moment''': 0.2021 Debye

'''Point Group''': C2



=== ii) Gauche conformation ===

<jmol>
<jmolApplet>
<title>1,5-hexadiene app</title><color>white</color>
<size>200</size><script>zoom 5;moveto 4 0 2 0 90 120;spin 2;</script>
<uploadedFileContents>elvin2.mol</uploadedFileContents>
</jmolApplet>
</jmol>

'''Total energy''': -231.68961574 a.u

'''RMS Gradient Norm''': 0.00001401 a.u

'''Dipole moment''': 0.4439 Debye

'''Point Group''': C1