Talk:Mod:cma209

Introduction

Absent.

Cope rearrangement

Few conformers successfully optimised ­ not all of them. Any physical explanation for their relative energy? Good interpretation of the frequency calculation. TS optimisations successful using the different methods. Good interpretation of the IRC calculations. Good conclusion about the preferred mechanism and good comments about the agreement between computed activation energies and the experimental values. Why use noeigen?

Diels-­Alder cycloaddition

The lowest real frequency is symmetry breaking, suggesting that this motion is uphill in energy (and would not occur). Where does the concept of using fragment orbital symmetries to explain reactivity come from? (Woodward-Hoffmann, Fukui) Can you label the SOO interactions in the computed MO diagrams? Extra discussion on this: <http://pubs.acs.org/doi/abs/10.1021/ar0000152>

Conclusion Too many extracts from the output file. Choose only the relevant parts.