Talk:Mod1:jc808

1.2.1 Cp dimers: Energies and structures are fine. What is the basis of the endo rule? It is not valid to compare 5 to 4/3 because they are not isomers.

1.2.2 NAD: Good to see you’re presenting your minimisation as a graph. Good discussion.

1.2.3 Taxol: Excellent energies and structures.

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.

Mini-project: Cinchona, not cinchoma. That’s a rather flexible molecule. Jmols? Actually, it’s fair to expect errors of 5-6 ppm in these calculations, so your values are not that bad at all. Good to see you attempting to find a reasoning behind these differences though. A better way to present your data would have been to plot a graph of the differences between your calculated and the experimental NMR data. Are there any other techniques that could determine between the enantiomers? Good project.

Overall: A very good piece of work.