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Talk:Mod:winder24

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Cyclopentadiene

Good results but a little more discussion. For example, analyse kinetic vs thermodynamic control with digrams etc.

Taxol

Your structures for both 9 and 10 are twist boats. In fact, two further structures for each, chairs, are also possible and you should have investigated those as well.

The hydrogenation should really be compared with a non-hyperstable alkene, say cyclohexene, to be valid.

NMR

In your report, you are not clear where the geometries of 18 came from. You imply Avogadro but did you then re-optimise again using Gaussian? Its not in your keywords! This time, you have found a chair! You could have used this to reinvestigate 9 and 10!

In your table of results (please number all your tables so that we can refer to them) for 13C, you should quote to one decimal place for all the results, some have two some have none. Its not consistent. How about plotting the deviations?

Epoxides

Crystal structure

You note the asymmetry in C-O bond lengths, but do not go into why this is? You say little about the Jacobsen catalyst.

TS

Quote Hartree to 4 decimal places, and kJ to at least 1! Good ee analysis.

NMR

Not sure what you have done here "The carbon NMR spectra shows little resemblance to literature as all shifts are more than 10ppm away from the recorded spectra"

Did you analyse any calculated data? But you did quote the repository entries, so you do have the calculation to hand.

OR

The two rotations for S,R and R,S for the dihydronaphthalene are very different (not just their sign). So something went badly wrong there.

NCI and QTAIM

Learn to spell covalent correctly! Good results!

Suggestion

Good suggestion. We might try it. Thanks!


Overall, pretty good, but more attention to detail and a little more thought in the analysis is required.