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Talk:Mod:cissy

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General comment. There is no introductory paragraph setting out what you want to do.

Cyclopentadiene

Good results. Where did you get some of your diagrams from? They are not yours, and so you should give credit for other people's diagrams!

Good results and analysis.

Taxol

Well done, you found BOTH chairs. Very thorough analysis.

NMR

"The geometry is minimised and optimised, by Avogadro, calculated by HPC and output by Gaussian" Does that mean that you did NOT re-optimise the geometry using Gaussian? The sentence you wrote is difficult to understand.

I like your statistical analysis of the 13C spectra. Good! Did you compare the free energy of twist-boat (better NMR fit!) and chair (less good fit?)

Crystal structures

"The carbon of the middle pair is an anomeric centre with bond length 1.403 Å and 1.403 Å. It is the evidence of anomeric effect.". Not evidence as such, only if you can show that BOTH C-O bond align with a lone pair somewhere. This you did not do.

Good analysis of the Jacobsen structure.

NMR

No statistics here?

Rotations

For your dihydronapthalene, you seem to get a mismatch between the signs of the calculated and observed rotations. Something wrong here? You are correct that conformation may play a big role here.

TS Energies

Good analysis.

NCI analysis

Diagrams all blank when I view the report. Your text analysis seems fine, but you show no evidence.

Suggested alkene

Your alkene epoxide has a rotation of 64. Is the alkene commercially available? You were asked to find an alkene with a much bigger rotation, so you did not quite follow the instructions.

Overall, pretty good.