Talk:Mod:captainmurphy

Introduction

No general introduction.

Cope rearrangement

Some conformers optimised - not all of them. Any comment about their relative energy? How did you check that the geometries you optimised were minima on the potential energy surfaces? Chair structure successfully optimised. How did you check that the geometries you optimised are transition states on the potential energy surfaces? Boat TS not optimised. No IRC calculation. “Considering the energy of app2 1,5-Hexadiene and the chair transition state, the activation energy is about 45.8Kcalmol-1, which significantly higher than the literature2 value of 34Kcalmol-1, thus the transition state is likely to be in a boat conformation.” How do you know? You did not run calculation on the Boat TS to compare with...

Diels Alder

How are the [4+2] TS MOs formed from the fragment orbitals? Does this correspond to the understanding in terms of FMO theory? Can you draw a MO diagram for this? What does the interfragment C-C distance tell you about the position of the structure on the PES c.f. reactants and products. What does the normal mode vector of the imaginary and lowest real frequency tell you about symmetry conservation through the TS? Is the reaction concerted? All real frequencies confirms that you have located a minimum however, this does not necessarily mean it is relevant to what you are interested in.