Talk:Mod1:axg2010autumn

Cp: Energies for the structures OK (although you've given too many dec. places). Note that it is perfectly possible for a product to be preferred kinetically AND thermodynamically - i.e. the kinetic product is not necessarily less stable. (The component values for 1 and 2 look a little strange - do they add up to the totals? I expect more difference in the bend energies).

NAD: Structure for 5 looks OK. FOr 7, I think there should be a lower energy structure in which the Me is not pseudoaxial (conclusions are OK though).

Taxol: Structures look good! Why exactly is the alkane more strained than the parent bridgehead alkene?

CCl2: You haven't made it clear which orbital matters for the reaction with the carbene. The vibration results look good, but again your exaplanations are not clear - why should a higher stretching frequency lead you to expect that a bond is "more reactive"? Did you look at the bond lengths?

Mini-project: The structures in Table 11 do not match the ones shown below Table 12 - some of the former have the ester in an (unstable) s-trans conformation (with respect to the C(O)-OEt bond). The IR calculation was a bit of a waste of time unless you had some reason to expect it to distinguish the isomers. In fact, you haven't addressed that key question - what WOULD be the best way to tell them apart in "real life"?