Talk:Mod:df9101

Introduction

Good introduction.

Cope rearrangement

Some conformers optimised ­ not all of them. Good comment about their relative energy. Be careful, you can not compare energies computed different methods. Frequency calculations are also useful to check whether the optimised structure is a minimum or TS on the potential energy surface. TS successfully optimised using the different methods. “The transition state is a peak of the potential energy surface” Be careful, the TS is a maximum along the reaction coordinate but it is not a peak: the derivative of the potential energy at that point is zero! IRC calculations successfully done and interpreted. What do you conclude about the preferred mechanism?

Diels Alder Is the Secondary Orbital Overlap effect convincing from the calculations (http://pubs.acs.org/doi/abs/10.1021/ar0000152)