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Talk:Namespace:jr407

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Cyclopentadiene: Excellent results and discussion.

Prolinol. For the derivative 7, you report the carbonyl as being "above the ring", but you do not report its energy. Another conformation with the carbonyl down is normally significantly lower in energy. I am not sure how you contribed to have the incoming nucleophile and the carbonyl both repelling each other and both being on the "top face". Of course, this is easier to achieve if the carbonyl is on the bottom and the aniline on the top!

Taxol: 9 is in fact a chair, much lower than the twist boat you report. Your result for 10 is spot on. 11 appears to be the transition state for atropisomerism?

Dichlorocarbene: MOs appear spot on! Excellent results. well done!!

Project: Interesting project, but the difference between A and B is so tiny! You write "hese results show isomer 10A to be marginally more stable, and thermodynamically the predictable dominant isomer" but where are the energies to demonstrate this? I was rather hoping to see you produce a mean error between calc and obs 13C spectra, but your results do not really display this, and I had to work it out for myself. I think your mean deviation is around 2ppm, which is pretty good! But you should discuss this yourself. Optical rotation: "returned a value of [Alpha] (5890.0 A) = -2.55 deg, instead of 0 deg as expected". You should attempt to explain why this was (because any one conformation may be optically active, but the barrier to interconversion with its mirror image is so tiny).

Excellent overall effort! Well done.