Talk:Mod:ss7009module3

Cope: Good introduction. Well presented, and good use of Jmol. Excellent discussion of gauche/anti conformer energies. IR & frequencies good, as are discussions of transition state methods. Perhaps a little on why imaginary frequency = transition state? (Force constant = 2nd derivative of potential energy surface, -ve force constant = maximum on PES, = TS). IRC, again good. Activation energies all present & correct.

Diels Alder: Again, good introduction, clearly explained. HOMO/LUMO explanations correct, nicely presented. Exo/endo - interesting that you see some ‘secondary orbital overlap’ in the LUMO+1 orbitals - do you think the use of a different level of theory could reorder the energies so that they became occupied? “A possible reason for this could be the steric clashes between the C-C bridge and the oxygen.” - Yes, but again, these energies are calculated with AM1, would other levels of theory have different answers?

Overall: Really very good report, particularly for the Cope section. There could be a little extra explanation of some of the concepts (particularly secondary orbital overlap theory could be expanded?) but these are minor additions. Clear, well presented, and shows good understanding of why we’ve done the things we’ve done.

17/20