Talk:Mod:ckl2111C
Comments
Cyclopentadiene
Excellent TS discussion! Perfect answer :)
Taxol
Again excellent. Really interesting discussion.
NMR
Intro - good. But you worked out previouly 10 is most stable, you can use this to pick the enantiomer to model!
NMR - Great. Nicely presented and good discussion. To take it a step further you could have done some statistical analysis on the differences and presented and discussed this in your report too.
Epoxide
Crystal structure
Well done! Loads of interesting information.
NMR
No discussion here! What do the NMR tell you? Do you think it was necessary to compute both enantiomers?
Rotations
Great discussion. You say you don't trust the literature references (good!) but did you look and see if Shi and Jacobsen have refs?
TS
Great free energy and ee calculations.
Good pointing out ECD/VCD and why you haven't done it!
QTAIM and NCI
Nice!
Suggestion
Good! What is the ORP though?
Overall
A fantastic report. Lots of information and interesting discussion. Well done!