Talk:Mod:AlexanderGray

Cpd dimers: Your energies are good. Your explanation and analysis could use a little work though. You put in quite a large table of the breakdown of the MM2 energies but you did not use it in your analysis. Before adding large amounts of data to your write up, ask yourself if it is necessary. You could save yourself a lot of time.

Taxol: Good. Any thoughts on hyperstable alkenes?

Carbene: When analysing a structure, try to use technical terms such as ‘exo’ or ‘endo’ to a particular functional group rather than saying ‘left’ or ‘right’. Good to know you’re taking on board the differences between MOPAC and MM2. So what information do the HOMO and LUMO give us about this molecule? And what does the electrostatic potential and vibrational analysis of the molecule tell us? It’s not enough that you simply do the calculations, you need to analyse the results as well.

Glycosidation: Good to see that you realised MOPAC can form new bonds but why is it the case that MOPAC can and MM2 can’t? Good attempt at the energies as well.

Taxol Take 2: Nicely done.

Mini-project: You’ve done a lot of detailed work and this looks good, but the way you’ve presented your result makes it very difficult for me to compare and contrast them with those of the literature. Again, you need to use more technical language, ‘upfield’ and ‘downfield’ are more appropriate descriptors in NMR rather than ‘higher’ and ‘less negative’. Some interesting computational NMR here th[ough.

Overall: Calculations, structures and energies are all good but you were occasionally lacking in analysis. Really to focus on what the question is asking for and ask yourself why you are doing something rather than simply following instructions. Overall, however, this was a good project.