Talk:Mod:victoriasponge8

1.2.1 Cp Dimers: Are you sure kinetic control gives only one product, while thermodynamic gives a mixture? I assume you mean ‘alleviating’ rather than ‘elevating’? Are there no other components of the total energy that perhaps play a more important role than the stretching and the bending? Before thinking about causes for individual energy components, it might have been an idea to find out whether the reaction actually proceeds via thermodynamic control in the lab. How would you go about determining the energies involved for kinetic control? Although it is nice to see you thinking outside the box.

1.2.2 NAD: Pretty good. Would have been nice to see some values for the dihedral angles of the carbonyl groups in both cases. You also forgot to remove a note for yourself, although I don’t think you really needed to talk more about the lit.

1.2.3 Taxol: Some rather strange energies, this is most likely due to the wrong geometries on your alkenes. With the carbonyl pointing in different directions, so do other parts of the molecule. This can change conformations and interactions (particularly across rings) leading to differences in energies between 9 and 10, any more thoughts? As the question suggests, it may have been an idea to research hyperstable alkenes.

1.3.1 Carbene: One alkene will react preferentially. Have you thought about the effects of orbital overlap at all? Your calculations are correct, although it is the difference in wavenumber rather than the difference in intensity that you should have focused on. Why is there a difference and what could this tell you about the molecule, specifically about orbital overlaps and electron densities.

Mini-Project: A little on the short side. If you’re going to number you carbons in a table, it would be good to see what carbons they are in the structure. Although it is good to quantitatively compare the calculated and literature spectra, it is often more helpful to compare the deviations themselves (bar charts are particularly useful here). Not a bad attempt though.