Talk:MOD:3VHW10

Introduction No general introduction but good introduction to the Cope rearrangement exercise.

Cope rearrangement Some of the conformers are optimised but not all of them. When discussing their relative stability, labeling the atoms and maybe pictures of orbitals could help you explain. Good understanding of the use of frequency calculation. But you wrote “all vibrations are real (no imaginary frequencies) as expected since this is the ground state conformation and not a transition state”. Be careful, you study a ground state reaction, ie you do not consider any electronic excitation. But I guess you meant “it is a minimum and not a transition state”. TS optimised successfully but you could have included a picture to illustrate the vibrational mode corresponding to the Cope rearrangement. Good understanding of IRC calculation. What is the preferred mechanism according to your calculations?

Diels Alder It makes more sense to depict your orbitals with respect to the symmetry element you are describing The lowest real frequency shows symmetry breaking wrt the cs plane, this indicates that this motion is uphill in energy and provides further evidence that the bond formation is concerted, (along with the imaginary mode which you point out).

Point out some of the secondary overlap effects in your ab initio calculations, how do your FMO diagrams correspond to this?

Overall Good report with clear understanding of optimization and importance of checking the stationary points with NMA. Easy to follow but maybe more in depth analysis of ab initio results based on understanding of MO theory e.g. correlation diagrams.