Talk:Mod:cc1007

1.2.1 Cp Dimers: Would have been nice to see the Jmol structures. Good that you’re relating energies to structural features. Do the higher bending energies of 3 really outweigh those of 4 if the overall energy of 4 is lower than 3? Would 3 really be thermodynamically favoured over 4 if 4 has a lower total energy? Nice to see some referencing.

1.2.2 NAD: You’ve left a positive charge on the nitrogen in your mechanism! Your energies are fine but again it would have been nice to see the structures in Jmol. The stereochemistry for your mechanism in reaction B is wrong (Ph and carbonyl groups are pointing in the same direction). Otherwise good.

1.2.3 Taxol: I want to look at the molecules, where are the Jmols!?! What exact features of the structure cause the strain relating to hyperstability? Are you sure the only reason for 10 being favoured is the conformation of the cyclohexane ring? As the carbonyl group moves so do other parts of the molecule . This can change conformations and interactions (particularly across rings) leading to differences in energies between 9 and 10, any more thoughts?

1.3.1 Carbene: What is the reason behind the asymmetry in the electron densities between the two alkenes? You mention it in the IR part, perhaps exploring this concept further in your analysis would have been beneficial.

Mini-Project: Your reaction scheme is missing reagents and the numbering in your text is wrong! Very nicely presented data. You seem to have calculated a lot of NMRs on a lot of compounds, this is like a mini-project several times over. But what about your ability to predict the differences between isomers? Can you think of any methods, other than IR and 13C, which may be better at differentiating between the isomers you have chosen?

Overall: A few spelling as well as silly little mistakes but quite well written. Nice to see so many references to the literature. A good piece of work.