Talk:Mod:AGB201113

Cyclopentadiene

Good calculations and conclusions, you should discuss bond angles here. What about thermodynamic vs kinetic control of the hydrogenation?

Taxol

Discussion of parent hydrocarbons is lacking here. These could have been modelled. A more in depth discussion is needed.

Spectroscopy

Why did you choose 17? Carbon NMR - What about spin orbit coupling? Corrections? Would be nice to see some graphs plotting the differences between computed vs experimental. Overall this section has the core analysis but much more depth is needed.

Crystal structures

A figure would have been nice to explain what you’re trying to say, otherwise good

NMR

“Again, the computed chemical shifts are a good match to the literature values. However, the computed chemical shifts tend to be of a higher field than the literature values, which is not expected and not what we have seen in the previous cases. Since we expect Gaussian to exaggerate the deshielding effect this is something that is unexpected and could be a source of investigation in another review.” Some suggestions from you would have been good!

What can you conclude then? What was the reasoning for calculating the NMR?

Absolute configuration

Optical rotations – The literature agreement isn’t very good! This is only one value, I’m sure you found more? What do these show? And what do they mean for the compounds in question?!

Enantiomeric excess – values are not correct, check the way to calculate this!

NCI, QTAIM

NCI – good. More on QTAIM would have been nice.

Suggestion

Great, nice suggestion!