Talk:Mod:MATTBIDWELL

Cyclopentadiene

Excellent thorough discussion and good results.

Taxol

Two chairs for 9, but only one for 10?

NMR

Only one chair for 18 investigated? What solvent did you use for your calculation? Benzene (as was used in the literature?)

You quote mechanics energies for 18; what about the QM energies? You got those for free when you computed the NMR?

Epoxides

X-ray

"larger contrbution of stereoelctronic effects leading to donation of the lone pair". Did you look at how good these anomeric overlaps were by computing whether the overlap was antiperiplanar?

Rotations

Because you have QM values, there is no need to spend so much space quoting MM energies, if they really tell you absolutely nothing about the molecule!

You do not quote the R,S notations for your epoxides, or indeed for the literature. How do we know what they are? This is the whole point of the expt! This omission I am afraid cost you a few marks.

TS

Table 2.4.2. Did you substract pairs of R,R from S,S? Why do this pairwise? You only need the lowest R,R and the lowest S,S.

QTAIM and NCI

Good, but rather short!

New candidate

A Good suggestion.

Overall, pretty good effort. Well done.