Module 3 experiment 3:The transition state

tutorial:The Cope Rearrangement

Optimizing the Reactants and Products

Cis-butadiene was drawn out using Gausse view and optimised using Guassian using the AM1 semi empirical method. The calculation was run on SCAN and the formated checkpoint file was downloaded. From this the HOMO and LUMO orbitals where plotted, they are shown below.