Talk:Mod:zarfa

Introduction

Good introduction.

Cope rearrangement

Some conformers optimised - although not all of them. Good to discuss their relative energy. Good interpretation of the frequency calculation. Chair and Boat TS successfully optimised using the different methods. IRC calculation done but what do you conclude from it? Which conformer does the TS link? Good conclusions.

Diels Alder

When comparing the bond distances in the butadiene + ethene TS give some numbers. The interacting bond distance should be less than 2x the vdW distance as this is an indicator of the limit of interaction. What do the two vibrations indicate about symmetry conservation in the reaction. Is the reaction concerted? Can you annotate the exo and endo TS MOs to indicate the presence of secondary orbitaloverlap? Do the calculations and the theory agree? (see http://pubs.acs.org/doi/abs/10.1021/ar0000152)