Feedback

Cyclopentadiene

Nice results, but I am baffled by your diagrams? The TS is a zwitterion? really? Or a biradical? It is not normally considered either of these, although it might be asynchronous (although most Diels Alder cycloadditions are not so).

Taxol

Good results but you do not discuss the conformations at all. For example is the rhs ring a twist boat or a chair. If the latter, which chair (there are two possible). As for the hyper stability, you could have eg discussed the heat of hydrogenation (which is how it is normally measured). You missed a few tricks here.

NMR

Again you show just one conformation (fortunately a chair). But there are others! Four in fact, including the 5-ring flipping. In your comparison (un-numbered table) you could present the results much better, by for example plotting the DIFFERENCE between calc and obs. And some kind of statistical analysis is needed here (you should know this from 1st/2nd year labs). What is the point of the energies below this section?

Epoxides

X ray

"This can be seen in the examples above in the table. This can be seen in the first two sets of values in the table." but you could go much much further in discussing this. You could try to quantify " oxygen lone pair can overlap with an anti-periplanar antibonding orbital " in some way. You do not cite any lit references for either crystal structure or any other information about them! The Discussio of the Jacobsen one is particularly short.

Epoxide

Your tables are not numbered so I cannot refer to them, but what do you mean by "Comparison of isomers". There is only one isomer! What are you comparing it to??

Statements such as "are a close match to those found in the literature. " You need to explain the statistics behind a "close match".

Rotations

I am struggling with "[Alpha] ( 5890.0 A) = -35.86 deg." For which enantiomer is this? This gives it away "it appears that the 1S,2R epoxide has been computed" But you should know EXACTLY which enantiomer you have actually computed.

There is absolutely no discussion for the ECD and VCD, in which case it is pointless to include these results. They have no meaning.

TS

You need to use the FREE energies, which I think you have not done. Do your results agree with the literature cited for the Shi catalyst?

"From the literature values it can be seen that the computational calculations have been performed on the R enantiomer of styrene oxide. " I think this shows you have missed the point. You do NOT assign the configuration of your calculation based on the literature. Rather, very much the other way around. What would you do for example if there WAS NO literature (ie it was a compound new to science)?

NCI

You have identified arrow 2 as crucial. But can you take this argument one stage further to discuss the stereoselectivity of the catalyst?

You do not say much about the QTAIM

Overall, you could have made much much more in the discussion and I think you misunderstood the aims of the second part.

Additional comments

Free energies sorted out. " enantiomeric excess= 90.96-9.04= 81.93% (1S,2R)" Should comment on Shi's actual results, and whether this prediction is confirmed by the anticipated ee from Shi?

"This can also be backed up by looking at the energy, as the S,R epoxide transition state has a lower energy than the R,S." If its backed up by the energies, where does the primary conclusion come from then? Surely, its the only conclusion, and can only be backed up by experiment?

Optical rotation. You quote just a single lit ref? There are quite a few out there, you should quote the spread rather than a single value.

Styrene "From the calculated results it can be seen that the S epoxide is in enantiomeric excess." "Hence, the R epoxide is preferentially formed." You have slightly shot yourself in the foot here by contradictory statements.

These two statements contradict each other? Which is it? What does the literature say about this? This is the very crux of this experiment, and you really have to do into the implications in much more depth!