View source for 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.