Talk:MOD:Niyi

Introduction This could have been developed a bit. What is the point of locating transition states? Is the computation useful to compare with experiments? What are the computational methods you know?

Cope rearrangement Several conformers identified. A table could have summarised the energy and symmetry group of each one. Using a higher level of theory should not change the point group of your optimised geometry. It should lower the energy and just modify slightly the geometry. Have you tried relaxing the search criteria? The boat and chair transition structures are successfully optimised.Be careful: an IRC is not strictly a geometry optimisation, although the path should follow the steepest descent path and if the number of steps is enough, it would end up in a minimum.

Diels Alder 3/4 s.f. for bond lengths will suffice. Lowest real frequency show symmetry breaking mode. This is uphill implying that symmetry is maintained. You give good correlation diagrams but do not show their validity with answers from quantum calculations.

Overall Show explicitly how MO theory is backed up by quantum chemistry calculations.