Talk:Mod:cwjbear

Introduction

No general introduction.

Cope rearrangement

Good introduction to that exercise. Conformers successfully optimised and good to comment about their relative energy. Good interpretation of the frequency calculation. Chair and Boat TS successfully optimised and IRC calculation correctly interpreted. But did you check these structures are TS on the potential energy surface by running a frequency analysis? Any comment about the preferred mechanism?

Diels Alder

What does the lowest real and imaginary frequency say about symmetry conservation through the TS? In the MO diagram, can you show how the two fragments interact to for the LUMO and HOMO of the complex.