Comments

Cyclopentadiene and Taxol

CPD – excellent discussion. No mention of the kinetic product for 3 vs 4 though, how could you work out which this is?

Taxol – points are all correct but the data could have been presented in a much less complicated way! Very thorough though, well done!

NMR

Good reasoning and choice of molecule – again very thorough! Just to point out – you missed some data out (you have a note to put it in!) not that it matters as it wasn’t completely necessary to do all of this!

Nice corrections in NMR, well done.

Great that you plotted a graph of the difference between calculated and observed values! Discussion underneath this to conclude the section would have tied it up nicely, there is still one carbon that is fairly different, is this significant?

Epoxide

Crystal structure

Same as above! Very thorough. Why have you got multiple hits for the crystal structures? Maybe discuss the differences? Was it necessary to include multiple?

NMR

Again, very thorough. I’d say less is more here though. It would have been fine to state that you couldn’t calculate an absolute configuration from NMR, different enantiomers cannot be definitively told apart purely by NMR (which you do!). Check the mark scheme – this section is a large proportion of your report and is actually only worth 5%!

Absolute configuration

Correct re the literature not being an accurate source, so you can’t give a definite answer from these calculations.

A discussion of ECD/VCD would have been enough as it states in the script it’s not possible to run these measurements experimentally for these molecules

Overall

Your report becomes very hard to mark. I think you do understand what you’re doing, but it’s hard to tell as there is too much information here. Being concise is a good skill to develop so try this next time. Read the directions in the script carefully and make sure you include what you’re asked to and when you’re supposed to (the NCI and QTAIM should have been done just for the catalysts later on). If it says the instrumentation isn’t correct for these molecule (ECD/VCD) then don’t include this – a brief discussion is enough extra. This is especially the case for the NMR where you state it’s not possible to deduce the enantiomer and then go on to try!