Talk:Mod3:MJW11

Cope Rearrangement

Presentation:

Data generally tabulated. Good use of Jmol and animations. Would have been nice to include these directly inserted into the report and not as tabs for ease of reading. File sharing?

Results:

Investigated anti and gauche conformers – including gauche 3 which was correctly noted as the lowest energy conformer at this level of theory. Student should consider why this could be by considering vdW interactions, MOs etc.

Anti 2 conformer reoptimised . Note, you cannot compare energies between different methods (HF and DFT), they’re calculated on different energy scales. Frequency analysis good, inc. IR spectra and thermochemical data at 298K and 0K – v.good.

Chair/boat TS: Results good. TS states obtained for both. Images for optimized chair TS? And associated energies for optimized chair/boat TS? IRC calculations carried out for both chair and boat using a number of methods – v.good. Activation energies were calculated for chair and boat and 0K and 298K and compared to experiment. Results for HF level of theory?

Understanding:

Good introduction. Conclusion goes into further detail about the TS the reaction goes through. Useful diagrams and reference to primary literature. Steps taken clear – could expand on reasoning why certain methods/level of theory/keywords etc. were used.

Diels Alder

Presentation

As above.

Results

MOs of reactants good – correct symmetry assigned. HOMO/LUMO interactions explained. TS MOs good. Analysis of geometry of TS good. Could have noted the C-C distance of bind forming is < 2 x vdW radius of C, thus suggesting bond forming.

Endo/exo: Results good. Correctly noted endo is lower in energy. Considered steric interactions vs. secondary orbital overlap to explain this. Carried out further work by doing IRC calculations for endo and exo – v.good!

Understanding

Good introduction. Could expand on explaining the steps that were taken and WHY. Results generally explained well: HOMO/LUMO interactions explained, could expand this onto allowed/forbidden reactions. Good explanation ofsteric interactions and secondary orbital overlap for endo/exo. Apply this secondary orbital overlap effect to your results – is it apparent? Good consideration of thermodynamic/kinetic control. And student has seen limitations, and suggested higher level of theory to improve the study – v.good.