Talk:Mod:rr12102

Introduction Short introduction. Be careful, a transition state is a maximum on the potential energy surface if there is only one dimension. In a multi-dimension PES, a transition state is a saddle point: it is a maximum along the reaction coordinate but a minima along all other orthogonal coordinates. It has one imaginary frequency.

Cope rearrangement Most of the conformers are successfully identified. Good summary table. When discussing their relative energies, labeling the atoms and maybe pictures of orbitals could help the understanding. Good understanding of frequency calculation’s point. Comments about the imaginary vibrational mode missing. Does the vibrational mode corresponding to the imaginary frequency matches the Cope rearrangement? Good interpretation of the IRC calculation. Any conclusion about the preferred mechanism?

Diels Alder How do you know you have located a stationary point on the PES, no vibrational analysis of these structures. Why do you suppose the endo is lower in energy than the exo, do you ab initio calculations provide evidence for the validity of FMO theory (yes) Can you use your knowledge of MO theory (correlation diagrams) to understand the orbital interactions in these prototype Diels-Alder reactions.

Overall More discussion required on the Diels-Alder section.