Talk:Mod:civi710

Introduction Good introduction.

Cope rearrangement Some conformers optimised but not all of them. Good discussion about their relative energy. Good understanding about the information given by a frequency calculation. Good understanding of the different methods used to optimise a TS. Good understanding of the IRC method but there is no conclusion. What could you conclude from that calculation? Which conformers does the Chair TS connect? What is the preferred mechanism?

Diels Alder “The fact that the LUMO is highlighted in yellow (figure 7) means that it is a bonding MO” The highlighting indicates which orbitals will be displayed when you click “visualize” Show orbitals oriented wrt the the symmetry element you are trying to explain. 0.01 a.u. is 6.28 kcal/mol, you should quote to another two s.f. Explain secondary orbital overlap in more detail, with understanding of FMO theory and correlation diagrams.

Overall The beginning is well explained and well presented. Maybe you went a bit too fast on the second part of Cope rearrangement exercise. Calculations are good but discussion often too brief.