Talk:Hoss.Module1

1.2.1 Cp dimers: The reason lay, not lied. Good discussion but a little meandering, could have been structured better.

1.2.2 NAD: You’re missing a Jmol for 5. A better way to present your minimisation would be by using a graph, ie energy vs. dihedral angle. This would also allow you to highlight the energy minima, as opposed to simply quoting a number. Although it can adopt many conformations, there IS a single, global minima for 7.

1.2.3 Taxol: It would be much nicer to have jmols of all your conformations. Excellent energies and good discussion. What structural features cause a higher strain in the parent alkane?

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.I don’t really need to see the IR spectra. Good discussion.

Mini-project: Personal taste, but I’m not sure how interesting the mechanism of the Diels-Alder reaction is . . . Excellent analysis. However, it’s not conformational rigidity that imbues chemical equivalence but symmetry. Good to see you’re thinking about other techniques (having worked with similar bicyclic compounds, I can tell you that the endo/exo isomers are very easy to distinguish by 1H NMR, once you’ve assigned which is which using a technique like NOESY). A very good project.

Overall: It really is a much better idea to include your jmols as popup windows, especially if your marker is using a tired out old college machine to view your wiki (don’t worry, you didn’t lose any marks due to the departments tight purse strings). This was a very good project.