Talk:Mod:tb407

Cp: Energies all OK - would have been good to see your structures!

NAD: What was the energy of 7? Rotatable (JMol) structures would have helped check the structures.

Taxol: Again, JMol structures would have helped. Not sure why you modelled both E and Z alkene isomers, as this wasn't asked for. Your E-9 looks OK though, as do your energies. You haven't shown the structure of 10. Can you explain the "hyperstability" of the alkene in structural terms?

CCl2: Structures, orbitals, energies all OK. But you haven't really explained why the alkene frequencies differ, or why the HOMO is located on the syn-alkene.

Mini-project: Good choice of structures (how does that "coupling reaction" to form them work?? This would have been useful in the discussion, to show why one isomer is preferred over the other). Actually it's not surprising that the cis-isomer is lower in energy, since a trans-6,5-system with a heteroatom in the 5-ring is strained. I agree that the first thing I'd look at to differentiate them would be the 3J-value, so it's good to see that you did this.

Overall good with a few bits missing, and JMol structures would have helped