Talk:Xiaojie102820

Introduction short introduction - could be more developed.

Cope rearrangement Some conformers optimised - not all of them. But about their relative stability: One would expect, from the steric consideration, the ANTI conformer to be lower in energy than GAUCHE conformer. Too many figures/tables/screenshots: Choose only the most important ones, the ones that you need to illustrate/explain important points. Good interpretation of the frequency calculation results. TS optimised and you checked there is one imaginary frequency but did you look at the corresponding vibrational mode? Does is match the Cope rearrangement? Good interpretation of the activation energy about the preferred mechanism.

Diels Alder “The HOMO-LUMO overlap can be used to perdict whether the reaction occur or not.” Qualify this statement, as it stands it is an unsupported assertion. The lowest real mode is symmetry breaking, this suggests that symmetry is preserved though the transition state. Do your ab intio calculations support the ideas described in the diagram about secondary orbital effects.

Overall You need to use your ab initio calculations to back up any ideas you discuss.