Talk:Mod:mjf2310

Introduction

No general introduction.

Cope rearrangement

Some conformers optimised - not all of them. Any comment about their relative energy? Good interpretation of the frequency calculation. TS successfully optimised. How did you check that the geometries you optimised are transition states on the potential energy surfaces? Any comments about the differences between the methods used? Good interpretation of the IRC calculation. Any conclusion about the preferred mechanism? What about the agreement between theory and experiments?

Diels Alder

Which fragment MOs are the [4+2] TS MOs formed from? What does the infragment bond length indicate about the position of the TS on the PES (compare to standard C­C bond lengths and van der Waals distance) What does the imaginary and lowest real frequency tell you about the preservation of symmetry in the TS?