Talk:Mod:mod3 christopherkaye

Introduction

Short introduction.

Cope rearrangement

Some conformers successfully optimised. Good to comment their relative energy. Good interpretation of the frequency calculation. Chair and Boat TS successfully optimised although you did not use the different methods suggested. You did not interpret the IRC calculation. You did not compute the activation energies. No conclusion.

Diels Alder

“The HOMO of the TS is found to be asymmetric, allowing the reaction to occur.” FMO theory says that fragment orbitals of the same symmetry interact, allowing the reaction to proceed.