Talk:Mod:JONS007

Introduction Good introduction.

Cope rearrangement Some conformers identified but not all of them. Good discussion about their relative energy: good idea to show the molecular orbitals to illustrate your explanation. You should check from the frequency calculation that there is no imaginary frequency if you try to optimise a minimum, as you explained in your introduction.You could have explained a bit more the different methods used to optimise a TS. What information did you get from the IRC calculation? What is the preferred mechanism according to your calculations?

Diels Alder What does the fact that all symmetry breaking modes have real frequencies tell you about the reaction path? Further work could involve analysing the wavefunction using something like NBO analysis to quantify secondary orbital overlap.

Overall The beginning is well explained and well presented. Maybe you went a bit too fast on the second part of Cope rearrangement exercise. Results are generally good but discussion quite terse in places.