Talk:Mod1:p.thakrar

1.2.1 Cp dimers: Your energies are correct and your discussion is good. Also good to see you’re aware of the limitations of a molecular mechanics approach to modelling.

1.2.2 NAD: Looks good.

1.2.3 Taxol: Again, looks good.

1.3.1 Carbene: Interesting comment on the symmetry of the MOs, few people spot or pay attention to this. It’s not that the endo is made more nucleophilic by the sigma*-pi interactions with the exo, it’s that it’s more nucleophilic in comparison, small point. Higher energy makes something less reactive? Something’s gone wrong there. Your calculations are correct, your analysis is backwards!

Mini-project: Not a bad choice of molecule. A more in-depth statistical analysis of the deviation of your computed to the actual NMR results would have been nice. Are there any other techniques that would help you determine between these isomers?

Overall: Some good work here and nicely presented too.