User talk:Ds2909mod3

Cope Rearrangement

Presentation:

Very clearly laid out. Data tabulated. Good use of Jmol and animations for imaginary vibrations. File sharing?

Results:

Investigated anti and gauche conformers. Correctly noted gauche 3 is lowest energy conformer and explained well with the use of MOs. Also explained the relative energies of the other conformers using hyperconjugation and orbital interactions – v.good. Anti 2 conformer reoptimised and frequency analysis carried out – IR spectrum and thermochemical data provided. Thermochemical data at 0K?

Boat/chair TS: Results v. good. IRC calculations carried out for both chair and boat – v.good. Activation energies calculated for chair and boat at both levels of theory. Results for 0K and 298K?

Understanding:

Good introduction to topic. Steps taken in investigation clear. Good understanding of levels of theory. Results analysed well – explaining what your results tell you. A summarising paragraph at the end about what was found out in this study would have enhanced report.

Diels Alder:

Presentation:

As above

Results:

MOs of butadiene good. MOs of ethylene images not given, but correct symmetries assigned – ran out of time? TS MOs good. Correct symmetries assigned and HOMO/LUMO interactions explained well. Analysis of geometry of TS good, and noted C-C bond forming distance is less than 2 x the vdW radius of C, showing shared electron density.

Endo/exo: Results good. Correctly noted endo lower in energy. Good explanation considering steric reasoning and secondary orbital overlap – these are applied to YOUR results – v.good!

Understanding:

Good introduction – little gaps in sentences which I presume you meant to fill in. Steps taken clear and understood - could expand reasoning why these methods/levels of theory/keywords were used. Analysis of results very thorough – good explanation of HOMO/LUMO interactions and allowed/forbidden reactions. Good consideration of steric repulsion and secondary orbital overlap for endo/exo structures.