Talk:Mod:ms mod3

Cope Rearrangement:

Presentation:

Data clearly tabulated. Good use of Jmol. Animations used to show imaginary frequencies – v.good. All images and tables given appropriate legends. Links to files where appropriate.

Results:

Anti and gauche conformers both investigated including gauche 3 which is correctly noted as the lowest energy conformer at this level of theory. This is explained well with the use of MOs. Anti 2 is reoptimised and frequency analysis carried out. IR spectra? Thermochemical data provided for 298K – good. Results for 0K?

Chair/boat TS – results good. Found transition states and shown imaginary frequencies. Carried out IRC calculations for both chair and boat – very thorough. Activation energies calculated for chair and boat, for both levels of theory at 0K and 298K – excellent. Good comparison to literature values.

Understanding:

Good introduction. Steps taken clear and the levels of theory/keywords etc. used are understood. Generally good analysis of results obtained. A paragraph summarising the reaction pathway would assist report.

Diels Alder:

Presentation:

As above

Results:

MOs of reactants good, and correct symmetry noted. HOMO/LUMO interactions well explained and TS MOs good. Correctly noted C-C bond forming distance is < 2 x vdW radius, suggesting this bond is forming in the TS.

Exo/endo: MOs for endo/exo states good. Correctly show endo is lower in energy from your calculations but no comment on this. Looked for secondary orbital overlap, but noticed not apparent in the results – v.good. Could have considered the exo/endo state by discussing the balance between steric effects and secondary orbital overlap.

Understanding:

V.good introduction to this section. Steps taken clear again – could expand on why certain methods/levels of theory etc. were chosen. HOMO/LUMO interactions explained well, could discuss allowed/forbidden reactions here. Endo/exo results very good, but lacking discussion as to whether the endo/exo state is favoured and why this might be? Overall the report is very good, but perhaps a little rushed towards the end.