Talk:Mod:jamie2

Introduction

Short general introduction.

Cope rearrangement

All conformers successfully optimised. Any comment about their relative energy? You should use the frequency calculation to confirm the optimised geometry is a minimum on the potential energy surface. TS successfully optimised using the different methods. IRC calculation correctly interpreted but be careful: “The energy has not reached a minimum as the RMS gradient has not reached zero [...]

However the RMS gradient is almost zero so the structure is almost at a minimum” A gradient computed numerically will never be exactly 0. The calculation has not crashed after 29 steps but it stopped because the gradient value went below the threshold. Good conclusion about the preferred mechanism and the agreement with experiments.

Diels Alder

The key geometric parameter is the internuclear C­C bond distance. Where on the PES does this suggest the structure lies c.f. reactants and products? It would help if the endo TS MOs were orientated so that the region where the SOO effect should occur can be seen.