Talk:Mod:md308

1.2.1 Cp dimers: Good results and discussion.

1.2.2 NAD: Nice to see you’re thinking of ways around the lack of support for Mg in MM2. Did you optimise the geometry in terms of the dihedral angle for 8 as well? Where is the graph? A good, if somewhat brief, discussion.

1.2.3 Taxol: Again, a brief but good answer,

1.3.1 Carbene: Excellent that you noticed the lack of symmetry in the orbitals and attempted to find a way around the bug in MOPAC, even if it appears to be a compromise. I don’t really need to see the IR spectra, your table would be enough. Excellent discussion.

Mini-project: Personally, working with organocatalysts, I’d say a 10 mol% loading isn’t all that bad for a catalyst. Although this is subjective. Good to see you’re questioning the assignment in the literature. It would have been nice to see a more in depth analysis of the deviations between your calculated results and the literature results. This data could easily have been presented graphically. Are there any other analytical methods you can think of that would allow differentiation between the isomers?

Overall: It’s a matter of personal taste but I find rotating Jmols incredibly irritating. Good to see references to appropriate literature throughout. Why the sudden change in writing style (‘I will . . .’)? Your answers were good but slightly thin on the ground in places. Still, a very good report.