Talk:Mod:eb108m1

1.2.1 Cp dimers: Your energies look good, your discussion is also good.

1.2.2 NAD: A better way to present your minimisation to a reader would have been graphically (ie, energy vs. dihedral angle). Still, your discussions are good.

1.2.3 Taxol: Excellent energies and discussion.

1.3.1 Carbene: Your molecule has a plane of symmetry yet your orbitals are not symmetrical. This is something I would have expected you to pick up on. The problem is caused by a bug in MOPAC PM6. Moral of the story: question the results the computer gives you, learn to identify these errors and how cope with them.. Excellent discussion otherwise.

Mini-project: That’s not the most conformationally constrained of molecules. Very detailed mechanistic discussion. Good to see you displaying your results graphically, although a bar chart of the differences would have had more impact in commenting on the accuracy of your calculations. Are there any other analytical techniques which would have been of use to you? I imagine simple 1H NMR would be much better than IR or 13C NMR to distinguish between these molecules.

Overall: A very good piece of work.