Comments

Cyclopentadiene (0.20) 100%

Good intro. Nice explanations!

It would have been good to see the energy breakdown for exo and endo.

Very detailed and spot-on discssion! Excellent!

Taxol (0.25) 100%

"This is as expected for cyclohexane molecule[6]."

Very good explanation!

I like the comparison with the smaller ring system Good extra effort.

"The computed shifts did not take into account spin spin coupling and therefore, a chemical shift was obtained for each hydrogen in the molecule."

Yes, but the spin-spin coupling doesn't affect the shift very much. It generally leads to splitting of the signal (i.e. multiplicity). If you experimentally froye your molecule to 0K you'd be able to distinguish the single protons of a methyl group, too.

"This means that the multiplet quoted in literature may in fact correspond to many overlapping multiplets instead of a single 6 H multi" Well spotted - sometimes literature indeed contains sloppy data.

"due to the lack of coupling information obtained for example"

Good reasoning. But the more likely answer is that the predominant conformer in solution at room temperature might not be the lowest energy conformer (as computed "in vacuo").

NMR (0.05) 105%

It's really good that you highlight all the methods used (+forcefields and basis sets).

"It can be seen from the above computed 13C NMR spectra that the two enantiomers can not be distinguished using carbon NMR, as they give identical chemical shifts"

Yes, that's because the chemical enviroment is identical for both molecules (just mirror-inverted!) You could have saved yourself the trouble of computing both! ;)

"It should also be noted that for carbon atoms 2,3,4 only one chemical shift was quoted in literature, "

You should also be aware that quaternary carbons can ussually not be seen in an NMR spectrum. So, the truth might be even more complex! ;)

You've written the most in-depth discussion on this section that I've graded yet. Well done!

Optical Rotation and TS (0.35) 98%

"This technique can therefore be used to distinguish between the two enantiomers by comparing experimental optical rotation values to computed values such as these."

Well, you need to discuss the reliability of your method for values above/below 100° (check the wiki for that). Your data looks nice and convincing, but your calculation _might_ be off because it's not 100% foolprof for alpha<100°.

In which case it could, theoretically, also be in good agreement with one of the many other, differing OR values in all the literature references that you didn't find. ;)

Why didn't you include any discussion on the OR and VCD of the dihydronaphthalene oxide? :/ Two or three sentences would have been enough.

Good section on the transition state!

Crystal structure (0.05) 100%

Excellent, especially your explanation for the anomeric centre!

Also, good find on the different interactions between Shi catalyst and substrate!

Good referencing skills for the Jacobsen VdW. ;)

QTAIM and NCI (0.10) 90%

Very good, but you're missing the suggestion for a new candidate.

Final notes

Very well structured report, good writing and good explanations. Overall score 98%.

Also, extremely tidy with respect to formatting. Thanks! :)