Talk:Mod:coke1

Cp dimers: Energies look OK. Your discussion of endo/exo Diels-Alder isn't clear to me - terms like "in line" would be clearer with a diagram. You say that 1 has non-bonding orbital interactions, when in fact these are present in 2 as a stabilising feature. Your comparison of 3 and 4 based on bend energies is good. The HOMO analysis is nice, although frontier orbital analysis is usually applied to kinetically controlled reactions. Also, usually I'd think of olefin complexation to a metal as being dominated by alkene HOMO-metal LUMO interaction. Nice idea though, and good to see the lit info of different products with different catalysts.

NAD: Energy for 5 OK, but 7 seems high. Shame I can't rotate your structure to try to see why!

Taxol: Structures look good, but I think you've got the energies for 10/11 the wrong way round. I don't buy your suggestion of a C=O to alkene H H-bond. Nor do I agree that the alkene is in the most thermodynamically favoured position...

Carbene: Orbitals OK. Your IR analysis unfortunately has not considered the most important stretch, the C=C!

Mini-project: Nice choice of example. Your reaction scheme/intro is a bit confusing, especially when you talk about how the diols were made in the first place. A key difference between the two isomers is their symmetry properties, and you haven't really discussed that - it would be THE way to tell them apart! In general, more evidence of thinking/reasoning rather than just doing and reporting the calculations would have been good.