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Talk:Mod:msm2

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1.1 Part 1 (30/45%)

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

i. Good results and discussion (5/5%)

ii. Good results! (5/5%)

1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (6.5/10%)

i. Good results, but have you also done the twist-boat conformations to confirm your statement? You were expected to do so to find out that there are 4 possible conformations for each molecule, I can´t give you a full mark here. (2.5/5%)

ii. Nice discussion, but you could have modeled the saturated alkenes and compare the energies. (4/5%)

1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (13.5/25%)

i. Again, have you modeled all the conformations for this molecule? How do you know that this is the mosts stable conformation? The energy is too high! (1.5/5%)

ii. HNMR: Statistical analysis of the differences between the computed and literature value would have given you a full mark. (6/10%)

iii. 13CNMR: The same as before. Also, I think that your values are not similar to the literature values because your conformation is not the most stable. (6/10%)

1.2 Part 2 (51/55%)

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

Good work, you found the structures and commented them. (5/5%)

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

Good job, well done finding literature values. you could have added a statistical analysis as well. (5/5%)

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

OR: good work! Very good values and well done finding the correct literature values! (15/15%)

The discussion you present in the third table is very interesting, but not needed.

well done with the calculations of the enantiomer excess for both catalysts. (20/20%)

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

Good job! very interesting discussion.

1.2.6 New Candidates (0/4%)

You missed this part…That´s a shame as it would have increased your mark!

General Comments

You have presented your results very clearly and neatly, this has made very easy to read your report. Also you provide a nice discussion to each of the problems. The only thing, it´s a shame that you missed the last question.

Mark: 81%