Talk:Mod:AER1116
Comments
Cyclopentadiene
Values are all correct.
Could have discussed more. What interactions make this the more favourable TS?
Same for hydrogenation - here the bond angles are key in the energy differences.
Taxol
You need to model all of the chairs and boats. I think if you do so, you'll find that your reasoning for obtaining 10 instead of 9 is wrong ( although this is the right conclusion!).
You have not explained why the alkenes are so slow to react! What makes one so much more thermodynamically stable?
your lowest energy is very high.
By modelling the parents you may have found some interesting results!
NMR
1H NMR - Have you modelled a chair or boat? Could this be a reason for the differences?!
13C NMR - atom 18 has a very large deviation - why do you think this is? Need to apply corrections when heavy atoms are present!
Epoxide
Crystal structure
Good.
NMR
Good!
Rotations
Good, but could have had a more in depth discussion.
TS
Great TS analysis.
QTAIM and NCI
NCI is brief but correct.
QTAIM is also brief, but OK.
Suggestion
Told to go lower than -500 or greater than 500, but otherwise ok!
A concluding statement would have been nice.