Talk:Mod:ka1510

Introduction

Good general introduction.

Cope rearrangement

Conformers successfully optimised. Good comment about their relative energy. Good interpretation of the frequency calculation. TS successfully optimised and frequency calculation well interpreted. What do you conclude from the IRC? Good conclusion about the preferred mechanism and good comparison between experiments and theory.

Diels Alder

The lowest real frequency is symmetry breaking suggesting this does not occur through the TS and the reaction is concerted. Could you have drawn a molecular orbital diagram for the [4+2] fragments to illustrate how they come together as you did for ethene. Annotate your MOs to show the secondary orbital overlap, although this is not so obvious (http://pubs.acs.org/doi/abs/10.1021/ar0000152)