Talk:Mod:30706
Introduction absent
Cope rearrangement Some conformers optimised - not all of them.
“There are no imaginary (negative) frequencies in this molecule which confirms we have a ground state molecule instead of a transition state.” Be careful, you study a ground state reaction, ie you do not consider any electronic excitation. But I guess you meant it is a minimum and not a transition state.
TS optimised. You checked that there is one and only one imaginary frequency which means this is a TS. But did you check that the vibrational mode corresponds to the Cope rearrangement? IRC not conclusive.
Diels Alder Lowest real mode shows symmetry breaking is uphill in energy. Explanation of secondary orbital overlap could have been improved by explaining what it is and describing evidence present in you ab initio calculations Correlation diagrams would have aided the discussion.
Overall You understand how to locate and characterize stationary points but would have been good to use these to examine ideas from FMO theory more critically.