Talk:Mod:jag

Introduction

Good general introduction.

Cope rearrangement Some conformers optimised. Good comment about their relative energy and good interpretation of the frequency calculation. TS successfully optimised using the different methods. IRC calculation correctly interpreted. Good conclusion about the preferred mechanism and the agreement with experimental values.

Diels Alder “There is an imaginary vibrational mode at -956.07cm-1, typical of a transition state and shows that the structure is at a maximum point on the potential energy surface.” The TS is not a maximum but a minimum in all directions except one, in which it is a maximum. Can you annotate the MO diagrams in the maleic anhydride + cyclohexadiene reaction to indicate the secondary orbital overlap effect, although this is not so clear (http://pubs.acs.org/doi/abs/10.1021/ar0000152)