Talk:Mod:seaunicorn13

Introduction Absent.

Cope rearrangement Some conformers were successfully identified - although not all of them. Any comment about their relative energy? Be careful: you can not compare absolute energies calculated with different levels of theory. Plus, there is no experimental absolute values that can be measured. You can only compare energy differences computed theoretically with different methods and measured experimentally. How did you check that the stationary points you found were minima on the potential energy surface? Chair and Boat structures successfully identified but you did not used all the different methods proposed. Although, you could have presented them shortly, their advantages and disadvantages. The IRC method allows you to identify which minima the Transition State connects. What did you conclude from this calculation? What do you conclude about the preferred mechanism?

Diels-Alder Are the point group of the TS really C1? If it is you have the wrong TS, but the images you have look correct. The imaginary frequency indicates that motion along this degree of freedom is downhill in energy, which happens to preserve the symmetry. The lowest real frequency is symmetry breaking, so this does not occur through the TS as it is uphill. What systems would you particularly expect a large solvent effect (ones with a large dipole). Why would including solvent be important (because it affects TS, reactants and products to different extents, so it is not systematic and cannot easily be neglected).