Jump to content

Talk:Mod:Rhysxyz

From ChemWiki

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.