Talk:Mod:xyzzy

Part 1.1: Energies for 1-4 are fine (although you should have given them to one dec. place). You should also have included your optimised structures in the report. Why is 1 more stable than 2? Why is 2 preferred kinetically?

1.2 Again, as you haven’t included your structures or energies, it’s hard for me to see whether you’ve actually done this. In fact, it IS possible to obtain a structure for 5 with the carbonyl “below”. How exactly would a “Me group interact with a H atom on the incoming amine”?

1.3 Again, you haven’t given your structures! Your “down” energy seems OK, but the “up” one is too high. I suspect the 6-ring is a boat instead of a chair. Why exactly is the alkene “hyperstable” – what interactions are responsible for this?

1.4 Again…no structures given, so I can’t evaluate them! Your energies seem reasonable though. This is actually quite a complex question…

1.5 What insights can you gain from the orbitals? (What method was used to generate these?) Why are the two alkene C=C stretches different?

Mini-project: Good to see you’ve thought about how you might tell the isomers apart by NMR. However, it’s unlikely you could do this in the way you suggest (4- and 5-bond J values probably too small). You should have listed the calculated 13C data in your report, and quantified how well they agree with the literature values. It’s a real shame this isn’t in the report.

Overall – looks like you got all the calculations done, but you didn’t include enough structures or discussion in the report.