Talk:MOD:lonelyTylenol

Introduction Good introduction to the Cope rearrangement exercise.

Cope rearrangement All conformers successfully optimised. Good discussion about their relative energy but do not forget that you are using low level method hf/3­21g. It is worth checking the relative energies with a higher level method. Transition states successfully optimised with the different methods suggested ­ although you could have present the different methods used, their advantages and drawbacks. Good interpretation of the frequency calculations. Good interpretation of the IRC calculations. Good comment on the theoretical/experimental agreement and good conclusion about the preferred mechanism.

Diels-Alder cycloaddition What do the two lowest vibrational modes tell you about the curvature of the PES around the TS. Notice how the imaginary mode preserves symmetry while the lowest real mode breaks it, suggesting the reaction is concerted (as confirmed by the IRC). Can you label the SOO interactions in the computed MO diagrams? extra discussion on this: <http://pubs.acs.org/doi/abs/10.1021/ar0000152>