Talk:Mod:jh46111

1.1 Part 1 (33/45%)

1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (8/10%)

Good results. (5/10%). Nice discussion about the bending energy and the difference in the conformations. You are right about the kinetic control of the dimerisation. But you don´t mention anything about the hydrogenation, it is known that molecule 4 is the major product of the hydrogenation at room temperature, and therefore the equilibrium is thermodynamically control. (3/5%)

1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (7/10%)

You have missed the 4 possible conformation for each molecule, the ciclohexane motif leads to 4 possible conformations, 2 chairs and 2 twist boats. You should have realized the 4 possible conformations, as this is an organic module. Looking at your molecules, you have modeled a chair for molecule 9 and a twist-boat for molecule 10. If you have done the chair conformations of molecule 10, you would have obtained the most stable conformation. (2/5%)

The reasoning of the hyperstablization of the alkenes is correct. Good work, and nice done providing arguments for it modeling the saturated derivates of molecules 9&10. (5/5%)

1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (18/25%)

In this exercise you do both conformations of each molecule, good job! But the energies are too high(+30/40 Kcal/mol of what you are supposed to get), I think you could have invested a bit more of time playing around with the molecules to obtain better conformations. However, you get the correct energy ranking. (3/5%)

Well done with the spectra and nice way of comparing your results with literature data, but you could have done some statistical analysis in order to have a more accurate view of what are the significant differences in between your spectra and the ones presented in the paper you cite. (15/20%)

1.2 Part 2 (53/55%)

1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (5/5%)

Good job and nice diciussion!

1.2.2 The Calculated NMR Properties of the Epoxides (3/5%)

Good, but you could have added a comparison with the literature to get the full mark. (3/5%)

1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (35/35%)

OR: Good and well done finding literature! (15/15%)

Enantiomeric Excess: good for both of them! (20/20%)

1.2.4 NCI and QTAIM Analysis for the Transition State (6/6%)

Good job and nice discussion!

1.2.6 New Candidates (4/4%)

Nice!

General Comments:

Well done! But I think that you need to revise a bit about the possible different conformations of ciclohexanes...Anyway, you have done a great job and you presented your results very well in this report.

Mark: 86%