Talk:Mod:origskgroup

Introduction

Good introduction.

Cope rearrangement

Some conformers optimised - although not all of them. Any explanation for their relative energy? Good use and interpretation of the frequency calculation. Chair and Boat TS successfully optimised using the different methods but you could have presented/explained more the methods, their advantages and drawbacks... IRC calculation done but what is your conclusion? In which conformer do you end up? You successfully calculated the activation energies but be careful with the numbers of significant figures. Good to compare with experimental values. What is the preferred mechanism?

Diels Alder

You indicate the interfragment C-C bond indicates where the TS lies on the PES relative to reactants and products but do not go on to discuss this. How do you know the two fragments are interacting? What empirical data can you compare with to determine this? The endo and exo TS MOs look similar but they are not identical, could you have illustrated the kind of differences you might expect to see and where? Where does the idea of an endo orbital preference come from? Is this corroborated by your calculations, do the two theories match?