Talk:Mod:hg408.1

CP: Energies for the dimers are OK (but too many dec. places given!) You haven't explained very clearly why the endo-isomer is kinetically preferred. What exactly are "secondary orbital interactions"? Also, why is the exo-isomer the more stable? Total energies for the hydrogenation products also look good. One strange thing: you say that there is a difference in bend energies for 3 and 4, but the numbers in the Table are the same...

NAD: Nice idea to try to present (in a graph) the variation of energy with dihedral angle - although I'm not sure if the angles quoted are those of the starting inputs, or the final minimised structures? (Also, what force field did you use?) It would have been nice to have JMols of your final structures to see if they look OK. You have got the basic idea of the mechanistic difference between the two reactions right though.

Taxol: Unfortunately you haven't shown your minimised structures, or given their energies...

CCl2: Did you look at bond lengths to try to add to your arguments?

Mini-project: You chose an interesting problem! You should have set the scene better by explaining what the solvent effect was that was observed. Nice idea to re-submit the separate products to the opposite conditions though! :) Although you have calculated the 13C for the two isomers, it would have been good to have more discussion about the likely conformations of the two isomers (this is not trivial, because the N-substituents might lead to the adjacent ring substituents preferring (unusually) to be axial). Also, what would you expect the main spectroscopic differences between the two to be - for example in J values?