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

1,5-hexadiene app

Total energy: -231.69260235 a.u

RMS Gradient Norm: 0.00001824 a.u

Dipole moment: 0.2021 Debye

Point Group: C2

ii) Gauche conformation

1,5-hexadiene app

Total energy: -231.68961574 a.u

RMS Gradient Norm: 0.00001401 a.u

Dipole moment: 0.4439 Debye

Point Group: C1