Talk:Mod:3GPPHYS

Introduction Good introduction.

Cope rearrangement Some conformers optimised - not all of them. Good discussion about their relative energy. Good interpretation of the frequency calculation results. “The calculation converged showing that a minimum was successfully found.” Be careful: when an optimisation converges, it means that the force (and thus the gradient) is zero. So, the optimised structure is a stationary point on the potential energy surface. To check whether it is a minimum or a TS or something else, you need to run the frequency calculation. TS optimised. Your IRC calculation were successful. Which conformer do they end up? Good conclusion from the energy difference about the preferred mechanism.

Diels Alder Display orbitals wrt symmetry element you are describing so it is clear to see. More discussion required in “cyclohexa-1,3-diene reaction with maleic anhydride” section, particularly can you support ideas from FMO theory using your ab initio calculations. No discussion of secondary orbital overlap effect.

Overall Well written with good diagrams, it is a shame that there was not more discussion in the last section.