Comments

Cyclopentadiene (0.20) 100%

good

Atropisomerism of Taxol (0.25) 100%

"The larger ring is not of concern and does not need to be adjusted manually as typically in the presence of a smaller ring with a set conformation, the larger ring adapts its geometry to favor the smaller ring best.[4]"

Good!

"The reasons behind their reduced reactivity (i.e. why the alkene reacts slowly) is not chemically known and cannot be put down to the usual factors of steric hindrance or p-bond energy.[4]"

This phenomenon can be described physically. There is no "driving force" for the reaction because the the gain in free enthalpy or the increase in entropy is very low.

Crystal structures(0.05) 100%

"Although for the structure obtained from PubChem this does not appear to be the case. " I think the two molecules that you find in the unit cell are different from each other.

Jacobsen: good section!

Epoxide NMR (0.05) 100%

Good.

Re averaging: Yeah, it is somewhat difficult to compare literature and computational study. In the end there's just not a whole lot of things to say.

Anyhow, well done!

Optical Rotation and TS (0.35) 90%

"On comparison of the literature optical rotation values with the computed values it is clear they are not in agreement. It needs to be considered that the optical rotation is very sensitive to temperature and literature should not be presumed correct. Although in this case as the values differ greatly it seems the method used is not very reliable. "

Yes, it'S even worse. You could have looked up some more values in Reaxys (takes five minutes) for the molecules. Styrene oxide reports lie between 5 - 50deg, TBMSO between 20-60deg.

Also, the alpha value below 100° is not very reliable (see toolbox).

Why do you put in VCD spectra if you don't discuss them?

"From literature, the primary drawback to quantum mechanical calculations in comparison to computational force field methods is the calculation time, besides this the method tends to be widely accurate for modelling of enantiomers.[11] On analysis of the results obtained for this section, unfortunately they do not follow the expected trend."

That might have to do with the fact that you actually compared the highest energy transition states (negative signs => high numeric values). ;)

You're making up for it with a very good discussion, though, highlighting your expectations and giving good reasons as to why the results are different than expected. Also, you put a emphasis on explaining the math behind the problem, which is really good!

QTAIM, NCI and product suggestion (0.10) 85%

Good section!

WHowever, with the new candidate the required OR was >300°. Anything below 100° would be not suitable. The method used is only reliable above 100° - which you would have known if you had read the info in the toolbox (and included that in your report for that matter). ;)

Just by the by, the compound is rather very toxic, corrosive and carcinogenic. We'd probably not use that in an undergraduate experiment. :)