Talk:MOD:ACHUNTUN

Introduction No general introduction.

Cope rearrangement Good introduction for the Cope rearrangement exercise. Some conformers were successfully identified – although not all of them. Good discussion about their relative energy. Frequency calculation correctly interpreted. Chair and Boat structures successfully identified with the different methods proposed. What do you conclude from the IRC calculation? Good conclusion about the preferred mechanism. You could have included more pictures in your reports (and not only links to images) for example the imaginary frequency of the Transition States.

Diels-Alder “The HOMO at the transition structure is anti-symmetric. This is expected because the product of the reaction is also anti-symmetric.” Not clear what you mean, the geometric symmetry of the product? Can you provide evidence from your calculations for the existence of secondary orbital overlap? It is hard to see the orbital effects you describe when the orbital figures are shown in an arbitrary orientation with no labels.

Few references.