Talk:Mod:SSYL Computational Labs - Module 3

Introduction Very short general introduction.

Cope rearrangement Good introduction for this exercise. Some of the conformers were successfully identified with a short comment about their relative energy. Chair and Boat structures successfully identified with the different methods proposed. Good interpretation of the frequency calculation. Good interpretation of the IRC calculation and about the preferred mechanism.

Diels-Alder The real frequency of the symmetry breaking mode shows that this motion is uphill in energy and is a further indicator that symmetry is preserved through the TS. Correlation diagrams to indicate fragment interaction would aid the discussion.