Talk:Mod:XYZ12347

Introduction Absent.

Cope rearrangement Some conformers successfully identified - although not all of them. It is good to try discussing their relative energy but are all gauche conformers lower in energy than all anti conformers? Such a generalization may be dangerous. Frequency calculation correctly interpreted. Chair and Boat structures successfully identified with the different methods proposed. IRC calculation successfully done and interpreted. What is the preferred mechanism?

Diels-Alder Secondary overlap suggests that interaction between pi orbitals not involved in the bond forming reaction stabilises the TS. This is based on an FMO approach but it is debatable whether calculations support it (http://pubs.acs.org/doi/abs/10.1021/ar0000152).

Some references in the text, and helpful use of Jmol graphics.