Talk:Mod:NF710M3

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? TS geometries successfully optimised but the discussion about the different optimisation methods is confused: “This method is best used when the TS closely resembles the product” No, this method is useful when the guessed structure is closed to the optimised TS one. “A comparison of the transition bond lengths in interesting because there is a difference [...] with them being 2.02095Å and 2.01992Å respectively.” Is that really significant? Also, how did you check that the geometries you optimised were transition states on the potential energy surfaces? IRC successfully done. Any conclusion about the preferred mechanism? What about the comparison between experiments and computations?

Diels Alder

What does the geometry of the TS tell you about its relative position between reactants and products? The imaginary frequency is symmetry conserving while the lowest real frequency is symmetry breaking, suggesting symmetry is conserved through the reaction. The MOs at the top of the Diels Alder section are present in the wavefunction of both reactant and product (think of particle on a ring)