Comments

Cyclopentadiene and Taxol

Excellent discussion! And nice figures to demonstrate your explanation. Well done! Could you have a think about the transition states and maybe model them to work out the kinetic product? Your reasoning for not modelling all of the conformers is fine, but the calculations could have been a nice addition to your report to confirm your reasoning. Some discussion of bond lengths and an explanation of your thoughts behind why these molecules are hyperstable could have been added to the section about 9 and 10.

NMR

The tables should be aligned so you can directly compare computed and literature What was your reasoning for choosing 17? Your script says to use what you have learnt previously to model one. Is there a reason you would choose this one? It would have been interesting to include some statistical analysis here to see how the computed and experimental values really differ. There are a few atoms that you have not mentioned which do not correlate. Look again at 17 and 18 – they contain sulphur. Therefore corrections need to be carried out because of spin-orbit coupling errors caused by heavy atoms.

Epoxide

Crystal structure

Very good discussion

NMR

NMR results are fine, but you haven’t mentioned anything to do with different conformers here?

Absolute configuration

Discussion of literature values for ORP needed – how many values did you find? And how many matched the value you expected? Very good discussion of transition states. Nice figures again

QTAIM and NCI

Nicely done

Suggestion

You were told to find something with an ORP greater than 500! Otherwise good.