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Talk:Mod:OrganicChemistryComputational

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cyclopentadiene

Excellent results and discussion.

Taxol

You report energies for only one of the two possible chairs? Perhaps the other one is lower? But good results.

Hyperstable alkene. Your hydrogenation energies show the alkane is about 11 kcal/mol higher in energy. But how does that compare to a normal alkene?

NMR

Again, only one chair investigated? Further flexibility in the 5-ring is also possible, resulting in four possible conformations for either carbonyl.

Your NMR is presented in a flat table, but far better to show the DIFFERENCES between calc and obs, and to plot there to get a visual impact

"On the hole most of the carbon environment were within 1-2 ppm" (which hole are we talking about?). You could quantify this much better by doing some statistical analysis and comparing it with similar analyses in the lit.

Expoxides

X-ray

Good results. You can do one step further by trying to find the angle the lone pairs might make with the C-O bond. You should find some good antiperiplanar alignments by doing this. Good explanation.

NMR

You quote just a single lit ref for the NMR There are many many. Why pick just one? There is no real need to include eg figures like 16 or 17, it does not add anything to the Table 11 for example. Less is more!

Rotations

Again, only one lit value for rotations? Was it the value that agree best with your calculation?

ECD/VCD

Why did you calculate the ECD? Just because you are given a tool, does not mean you must use it! Thus you quote no literature! There is a reason for no ECD mind you. Did you spot it?

TS energies

ee = ((R-S)/(R+S)) ? ee is surely just R-S? Good results.

NCI and QTAIM

Nice analysis. Well done

Suggestion

Excellent. Thanks.

Overall good discussions.