Talk:Mod:FolarinDuduyemi

1.2.1 Cp dimers: Jmols? Is this supposed hindrance the sole reason behind the kinetic/thermo selectivity? What are the structural features relating to the energy differences between 3/4?

1.2.2 NAD: Your MM2 energy looks okay but your structure is incorrect, the carbonyl should be pointing ‘up’. If you had included a jmol I may have been able to find out what was going on.

1.2.3 Taxol: Good energies and structures. Note that it is not valid to compare the alkene/alkane of 9 as they are not isomers.

1.3.1 Carbene: Your molecule has a plane of symmetry yet your orbitals are not symmetrical. This is something I would have expected you to pick up on. The problem is caused by a bug in MOPAC PM6. Moral of the story: question the results the computer gives you, learn to identify these errors and how cope with them. Your IR results are not well presented, your analysis is fine though.

Mini-project: It’s a real pity you couldn’t pick your own project. I don’t really need to see the spectra, the values alone would suffice. It would be much better to have presented the differences between your calculated and the experimental NMR values in a graph in order to discuss the accuracy of your calculations.

Overall: Where were the jmols? It would also have been much better for you to choose your own mini-project from the literature. The presentation of your results could use some work, I found it very difficult to contrast and compare your data, especially as you were leaving almost all of this work up to me.