Talk:Mod:taa061

1.2 Calculated energies are good as are the discussions of thermodynamic vs. kinetic control and the contributions to the energies of the hydrogenation products.

1.4 Calculations are again good and the stereoselectivities are correctly rationalised. Discussion of the orientation of the CO group is especially well done. The Grignard reagent isn’t recognised specifically because magnesium ions aren’t a recognised atom/ion type in the parameters available to MM2. The mechanism for the coordinated Grignard attack is unlikely to go via an enolate intermediate; the electron density is probably pushed straight onto the positively charged nitrogen.

1.5 The energies are good and hence the most stable isomer is correctly identified. Definition of a hyerstable alkene is good.

1.6 Your energies are excellent and discussion is logical (e.g. correct requirements for nuceleophilic attack at CO are described); the answer to this problem is yet to be found as it appears that all of the conformers can be orientated into a reacting conformation (opposed to what is asserted by the literature report)

1.7 The MO diagrams are nicely presented and the structures and IR stretches are well described and explained.

MP The comparison of NMR data (experimental vs. calculated) is very well presented and the results are good.