Talk:Mod:gjsmodule3 jackanackanory

Cope Rearrangement:

Presentation:

Data clearly tabulated. Good use of images and Jmol. Animations of imaginary frequencies v. good.

Results:

Considered all anti and gauche conformers– v. thorough. Correctly noted gauche 3 is lowest energy isomer for HF optimisation. Reoptimised a number of the lowest energy isomers, showing at a higher level of theory gauche 3 is no longer the lowest energy isomer – v.good. Very thorough investigation for the reasoning behind the energetic ordering including considering MOs and vdW interactions – excellent! Frequency analysis carried out for multiple isomers at 298K and 0K.

Chair/boat TS – Results v.good. TSs found. IRC carried out for both and minimums found. Activation energies calculated for both levels of theory for chair and boat TS. Results for both 0K and 298K?

Understanding:

Good concise introduction. Conclusion? Steps taken clear and well understood. Why certain steps were taken, levels of theory/keywords used etc. are explained well.

Diels Alder:

Presentation:

As above

Results:

MOs of reactants good- correct symmetries noted, and 2 different levels of theory investigated – v.good! MOs of TS good and HOMO/LUMO interactions well understood. For TS correctly noted C-C bond forming distance is < 2 x vdW radius of C, suggesting bond forming.

Endo/exo: Correctly noted endo lower in energy. Considered steric reasoning as well as secondary orbital overlap to understand their relative energies. Applied these reasonings to results obtained, looking at a number of the MOs - excellent.

Understanding:

Good concise introduction. Steps taken clear. Good analysis of results: HOMO/LUMO interactions and allowed/forbidden reactions well understood. Good suggestion of improving the study by using a higher level of theory.