Talk:Mod:LOTR1

1.2.1 Cp Dimers: Would have been nice to see Jmol structures. Your energies are correct but you have assigned them to the wrong dimers (ie exo is 31.9 and endo is 34)! The reaction is in fact under kinetic control. However, your reasoning is correct. It would have been nice to see the total energies for 3 and 4. In future cases such as this (3/4), try relating the energy terms to actual features in the molecule structure.

1.2.2 NAD: Energies for 5 are a little high. Unsure why, did you include the positive charge on the pyridinium N? It would have been nice to have included higher energy structures as a comparison, ie manually forcing the carbonyl into a different conformation. Otherwise good.

1.2.3 Taxol: Brief but to the point. Good.

1.3.1 Carbene: Again, brief but to the point. Very good.

Mini-Project: Brave choice, the molecule may be a little flexible for this study. You mentioned that with 13C data alone it is relatively difficult to distinguish between the isomers. Can you think of any together methods that may prove more successful? Although it is good to quantitatively compare the calculated and literature spectra, it is often more helpful to compare the deviations themselves (bar charts are particularly useful here). Also, you might want to brush up on the theory behind kinetic and thermodynamic control.