Talk:Mod:Rhysxyz
Comments
Cyclopentadiene
Where is the reaction profile?! You should have included it! Would have been a nice addition!
Hydrogenation - true, but what are the differences between configurations? You are correct, but this section could have been more in depth.
Taxol
Energies not minimised for 5. Would have been nice to see a breakdown of all of the energy contributions and more discussion. Same for parents.
NMR
1H NMR – Why are there so many peaks for the modelled NMR? Think about how the program sees the model vs the NMR machine (static vs real!)
13C NMR- Have a look in to heavy atoms and the effect they have on NMR. This is the reason for the large deviations you have seen. A closer look will show this comes from the carbon next to the sulfurs.
The tables should be aligned so you can clearly see comparisons and assignments
Epoxide
Crystal structure
Good. Jacobsen a bit brief.
NMR
Trans-stilbene 1H reasoning same as above.
Rotations
Good. But was there only 1 lit value? I assume there were more that didnt match so well. It's OK to not trust it! Explain why :)
TS
Great. Possibly more in depth but good overall.
QTAIM and NCI
Good figures but again more discussion would have helped!
Suggestion
What is the ORP? Tetra subsituted are hard to epoxidise!
Overall
Generally a good report, but discussion is lacking and a few key things missed! Well done.