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Talk:Mod:PP1C

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Cyclopentadiene

Good results, but more detail on what you mean by kinetic vs thermodynamic control (diagrams, orbitals, etc etc).

No real discussion of hyperstable alkenes. You could compare the hydrogenation energy with an unstrained alkene?

Taxol

You threw me at first, since your taxols are the enantiomer of the real molecule! Not that it matters for energies etc. I like the way you simply presented two chairs (was there only one twist boat? You do say you tried to find two?)

NMR

Unlike before, you mention only one chair for the dithiane? Could the other one now be the more stable? Would this change any conclusions?

I like the way you tried to correct for the C-S erros by calculating dimethyl sulphide, but I am not sure your correction of 25.3 is correct? What does methane have to do with it? You should derive the correction from the obs and calc values of DMS alone? And of course S-C-S is different from C-S (so perhaps you need to do dithiane as well?) But well done for even trying to do this.

Epoxides

X-ray

Nice analysis, but you could make more of where the lone pairs might be (you would have to put them onto the oxygens yourself, but its not difficult if you pretend they are eg H instead and add H to the two oxygens to estimate the angles).

Nicne analysis of the Jacobsen catalyst. Well done!

NMR

"The 13C NMR was compared to the literature" But no mention of the method you used for the NMR (DFT functional, basis set, solvent etc)> You must label your calculations with these attributes. I am not convinced you have used the correct reference, since the errors are in fact pretty high.

Rotations

You calculated both enantiomers, but is there any real need? You CAN assume the properties are identical except for rotation. "In order to prove that the other isomer was indeed the other configuration," Not sure what that means? So you could have removed quite a lot of the spectra in your report; they prove only the very very obvious.

There are lots of values for the optical rotation of styrene, you quote only one? Is it the one that fits your calculation best?

No need at all to do the ECD, since it is not possible to measure below about 230nm!

Again, only one lit value for beta methyl styrene? There are lots!

TS

Show details of your K and ee calculations.

NCI and QTAIM

A very nice and thorough analysis.

New alkene

A fairly obvious one, in fact we tried that one during the summer and rejected it because the chiral HPLC results were not very good.

Overall, you could try "less is more". Do not include EVERYTHING you do, but be a bit more selective. We are more impressed by how you judge what is important rather than merely the volume of work you do. quality rather than quantity. But your quality was very good!