Comments

Cyclopentadiene 100

Very good intro!

Taxol100

Good work on finding all the conformations!

"Overall Molecule 9 is the more stable" Molecule 10A would be the most stableconformation, no!? Other than that good discussion!

NMR 90

"Overall this spectrum is reasonably accurate, with quite good general matches to the literature, however there are some differences in relative intensities" There's a difference of 1ppm for the olefine proton - that is no due to to the sulfur but more probably to the molecule's conformation and the resulting de-shielding effects on the proton. You can tell by looking at the shifts of molecules 17 and 18.

Good, detailed discussion!

Epoxide 90

The difference in bond length is actually due to lone pair donation from oxygen atoms into the sigma* - orbital of neighbouring C-O bonds. Your reasoning is good - but the difference in bond angles must stem from somewhere - it is actually just another symptom of the same effect (i.e. lone pair donation).

NMR 100

Well done.

Rotations 100

"The literature and predicted values for trans-β-methyl styrene the on the other hand, differ quite substantially. The difference between the two values for suggests that this also has two conformers with different optical rotation values, however despite attempts the other conformer couldn't be found and therefore a calculation of its optical rotation wasn't explored to confirm this. " Excellent dicussion and good work! It might also be down to any number of other reasons - impurities, solvent system or racemic mixes of the enantiomers. ;)

TS 90

Good. But how do these values hold up against literature?

QTAIM and NCI 100

Well done!

Overall very good report! Cheers!