Talk:Mod:yh09mod1

Cp Dimers: Energies and structures look fine. You've mentioned "hydrolysis" a couple of times when you mean "hydrogenation"! What particular interactions are responsible for the higher VDW and torsion energies? Any ideas for better ways of modelling the Diels-Alder?...

NAD: Shame I can't rotate your structure 5 to check if it's OK, because the energy seems too high. Similarly for 7 - your energies are high, and you should be VERY suspicious that something's wrong if what are meant to be conformational isomers differ by as much as several hundred kJ! By the way, do you know what QST2 is?...

Taxol: bit confusing, because you have put the Jmol for 11 next to the structure for 10, and vice versa. Also, your text says that the lowest energy for 11 was 184 and then 243kJ/mol! 184 is about right for 11, and your Jmol structure looks fine. For 10, the 6-ring is in a boat rather than chair conformation, which explains why your energy is high.

Carbene: Orbitals OK. Your discussion of IR is not clear. What about the C=C frequency in the hydrogenated compound compared to the diene? You've shown the pictures nicely, but what about comparing the frequencies?

Mini-project: Very nice example! It would have been good to see a more quantitative (statistical?) comparison of the 13C match between experiment and theory. Reference for the "systematic error" you mention? Not sure about your IR results...in fact the amide in A is conjugated, and B is actually what's known as a "vinylogous amide" (you can push arrows from the N lone pair through to the C=O). How would you expect this to affect the IR frequencies?