Talk:Mod1db2409wd6

Intro

Overall aims and objectives?

cycopentadiene

" Perhaps by using the MOPAC/PM6 function the endo product would be identified as the most stable product. " Did you try? A discussion and diagram of kinetic vs thermodynamic control is appropriate here. Good results.

Taxol

Your Jmols indicate that the rhs ring has arrived in a twist boat conformation. As a result your energies are rather higher than they could be, for both 9 and 10. Good discussion.

Carbene

You have done some splendid detective work, identifying PM6 as the culprit in generating unsymmetrical orbitals.

Lots of good results, and with substituents. Nice. What you missed out on is discussing the geometrical distortions present in the optimised geometries, a distortion which explains the discrimination towards the carbene and the orbitals as well.

glycosidations

Your PM6 energies for C/D are quite wrong, and I suspect you have lost the +ve charge which should be present. That charge is a global property for PM6, but a local one for MM2. So one also needs to absolutely check which atom it sits on for MM2. Wrong atom, wrong result! A lot of error checking needed here, which I think you have not done? D' also looks badly out.

Does Table 11 relate to MM2 or PM6? Good for mentioning Burgi-Dunitz angle though.

Project

No need to do MM2 here (Table 13 is not needed). What is up with peak 6 (Table 16?) You do not highlight this, and yet it jumps out at one? Is it a typo on the orignal paper?

Good project!