Talk:Mod:Logopolis

1.1 Part 1 (43.5/ 45%)

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

Nice laid out, it´s great that you structured your response in this way.

Regarding the results, you obtained good results, the discussion is very interesting, and it´s great 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%)

Nice work. You have added a very interesting introduction and structured your report very well.

You mentioned that a variety of conformations were investigated, which ones? It would have been very beneficial that you have added them to your report and discuss them. However, you have done an extensive comparison of both compounds. (3.5/5%)

Nice and extensive explanation about the hyperstability of the alkenes. You have done great calculating the olfeinic strain. (5/5%)

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

Great job! You modeled both conformations, compared both to experimental spectra, assign the peaks and you the discussion is excellent.

This is a good example of an excellent answer to this exercise :)!

1.2 Part 2 (31.5/55%)

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

Great work! Very nice discussion about the structures of the Shi and Jacobsen catalysts and nice laid out!

1.2.2 The Calculated NMR Properties of the Epoxides (2.5/5%)

You have done a great job, but only half of the exercise! You should also have presented the CNMR. If you don´t have experimental data for it, you could have found it in the literature… (2.5/5)

1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (14/35%)

OR: Well done by realizing the discrepancy with the literature value and good results for trans-β-methylstyrene oxide, what wavelength do you use to calculate the OR, what wavelength was used in the experiment you cite here? You had to calculate the OR for both compounds, why did you only do trans-beta-methylstyrene? It´s a shame I can only give you half mark for this exercise…(7/15%)

Good work with the calculations of the enantiomeric excess and nice discussion. I believe you could have added literature values for the enantiomeric excess.

Also, again you have only done half of the exercise, as you should also have done the same calculations for the Shi catalyst. (7/20%)

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

Excellent! Great work, the discussion is very interesting and I really like the fact that you included the proposed mechanism by the QTAIM analysis.

1.2.6 New Candidates (4/4%)

Again, great answer, well done adding a discussion and literature about your choice.

Total mark: 75%

General Comments:

Excellent report, however it´s a shame that you only answer half of two exercises (one of them the one with the highest value!). I would have loved to give you a higher mark, as the rest of the report it´s perfect, but you should have read the wiki more carefully and perhaps you could have realized that you needed to do more work there!