Comments

Cyclopentadiene

Excellent introduction!

Values are all correct.

Good discussion – could have discussed angles though

Taxol

You imply you have calculated the boat structures, but haven’t included them. It’s not necessarily the case the chair is lowest. Good discussion of olefins

NMR

“Discrepancies may be primarily due to the fact that there are four possible minimum energy conformers of the hexane ring (i.e. two chair and two twist-boats), making it impossible to know which isomer was investigated in the laboratory”- Are you sure?

1H NMR – Good

13C NMR- Are there really no differences between lit and experimental? What influence do the sulfur atoms have?

Epoxide

Crystal structure

Great – you found the correct structures and good discussion with some interesting points

Small point – you say “Further, an investigation of different bond lengths showed that the C=N bond is slightly longer than would be expected in an uncoordinated bond; 0.13nm compared to 0.127nm.” – if it was 0.130 – write this! Otherwise rounding gives the same number!

NMR

Good you noted both enantiomers would yield the same NMR. I’m sure there is reliable trans-stilbene data though!

Rotations

Could look at what Shi/Jacobsen report?

No discussion of VCD/ECD

TS

Would be nice to see workings and more information here, as the K value isn’t correct.

QTAIM and NCI

NCI – Nice

QTAIM – A little bit more information can be seen here. What happens near highly electronegative atoms?

Suggestion

Good.