Talk:Mod:WMX2012molecule3

Introduction absent

Cope rearrangement Some conformers identified - not all of them. Good discussion about their relative energy. Too many figures/tables/screenshots: Choose only the most important ones, the ones that you need to illustrate/explain important points. About the frequency calculation: “All is real frequencies, no imaginary ones.” what do you conclude from that?TS optimised. You checked that there is one and only one imaginary frequency which means this is a TS. But did you check that the vibrational mode corresponds to the Cope rearrangement? From your IRC calculation, you should conclude about the conformers that the TS connects. Good interpretation about the energy differences and for the preferred mechanism.

Diels Alder The planes in your diagrams are coincident with the Cs plane, would it not have been easier to reference symmetry wrt this. Lowest real mode shows symmetry breaking is uphill in energy. The LUMO is formed from the interaction of the symmetric FMOs of the two fragments, you could have also indicated this in your diagram. Point out evidence from your ab inito calculations to back up what is in you diagrams. “The calculations neglect the errors that may arise from anharmonicity of the vibrational potentials” Which calculation? (frequency calculations)

Overall Use evidence from ab initio calculations to illustrate ideas from the literature that you describe, how much evidence does this provide, are there any other effects