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Talk:Mod:ELM

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1.1 Part 1 (37.5/45%)

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

Good results, nice discussion, I really like the fact that you supported all your arguments with literature. Great work!

1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (8.5/10%)

Well done realizing the different conformations of the alkenes, nice discussion about them and good results. Even though the energy of compound 5 is slightly higher than expected, anyway, the ranking is correct and the molecules look fine. (5/5%)

Good discussion about the hyperstability of the alkenes, but you could have improved it by adding some information about the olefinic strain and the parents alkenes. (3.5/5%)

1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (19/25%)

Well done realizing and calculating the NMR spectra for both conformations and comparing the spectra you obtained for each with the experimental spectra. (5/5%).

HNMR & CNMR: You have done a great work comparing the calculated spectra with literature values. But there are a couple of aspects that would have helped you obtaining a highest mark here, for instance, you could have assigned the peaks, and also a statistical comparison of the deviation would have helped in the analysis and comparison experimental vs calculated. But well done analyzing the differences and proposing the causes that might cause the discrepancy between experimental and calculated. (14/20%)

1.2 Part 2 (48.5/55%)

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

Interesting discussion, good work!

1.2.2 The Calculated NMR Properties of the Epoxides (3.5/5%)

Again, you could have added a graph showing the deviation of the calculated values from the literature values. Anyway, well done finding literature values for both catalyst and nice discussion. (3.5/5%)

1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (30/35%)

OR: Good results and good work finding literature values for the different epoxides. (15/15)

Good results for the enantiomeric excess, however I believe you could have looked for data about it in the literature, as there exist data for them. (15/20)

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

Nice discussion about the non covalent interactions. Well done.

1.2.6 New Candidates (4/4%)

Good suggestion, and it´s nice that you included some of the properties of the compounds found in the literature.

Total Mark: 86%

General Comments

Very good report, well laid out, I specially appreciate the fact that you include your references for each question after answering it, in my opinion making your report easier to read. The results were good, the only way of improving the mark in this case would have been by including more information in the NMR exercises.