Talk:00554846 Org1

1.2.1 Cp dimers: You’ve got your answer the wrong way around! Nice to see a quantitative analysis of the relative alkene strains.

1.2.2 NAD: The information in tables 3 and could have been better presented graphically. Good discussion however.

1.2.3 Taxol: Your energies seem good.

1.3.1 Carbene: Although the molecule has a plane of symmetry, your orbitals are not symmetrical. This is caused by a bug in the MOPAC program. You did notice that something was wrong when comparing your results to the literature, you just got the reason wrong. Programs do have bugs and you need to learn to identify and cope with them. I don’t really need to see the whole IR spectra, your table is fine alone. Your analysis of the IR is a tad confusing. Orbital mixing is not the correct terminology!

Mini-project: A good choice of molecule. Good to see you’re highlighting and presenting the differences between your results and the experimental results. However, this could have been presented much better graphically (ie a bar chart). Would m.p. analysis really be a good way of identifying between the isomers? While x-ray crystallography would allow you to differentiate, the technique comes with a wide range of caveats. 1H NMR would almost certainly be the best method. While there are large inaccuracies involved with predicting these spectra your molecule is very constrained and might not be as bad as you think. This was a good attempt, well done.

Overall: It’s a matter of personal taste but I find rotating Jmols incredibly irritating. Typically, answers should be quoted to 2 d.p. only.