Talk:Mod:cjmk1956

Part 1.1: I don’t understand why your energies for 1 -4 are given in Hartrees – you were meant to use MM2 (didn’t you?) which would give the energies in (much more useful) kcal/mol. Your exo/endo TS diagrams are rather unclear, but the idea of stabilising secondary interactions is good. You should have included your optimised structures in the report.

1.2: Structure (and energy, once converted to kcal!) seem good for 5. Structure 7 also looks OK, but energy odd. Explanation of stereocontrol is good.

1.3: Structure and energy for 11 good. Energy for 10 seems too high – as you point out, the structure looks basically OK except for the bond angles around the carbonyl group. The key point you make re: alkene reactivity is transannular strain.

1.4: This is all very hard for me to evaluate because you haven’t included your optimised structures. The energies for the axial isomers seem too high. Actually, this is a difficult problem to analyse – the discussion in the paper is too simplistic!

1.5: OK!

Mini-project: Good attempt. Would have been good to attempt to quantify how well the calculated and predicted spectra match (delta-delta values).

Overall – generally a good effort (made a little difficult for me to mark by giving energies from molecular mechanics in Hartrees instead of kcal/mol!) A few missing structures as well.