Talk:Mod:nl411 1C

1.1 Part 1 (36.5/45%)

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

Good results and very interesting discussion.

You have done a great job, and an excellent discussion. But maybe you could have structured better the report, I found it a bit crowded with so many figures together, it was a bit difficult to read. Anyway, the content is great!

1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (9/10%)

Well done realizing the different conformations that compound 9 and 10 could have and you have done a nice comparison of the chair and twist boat form. As well you obtained the correct conformations and energies. (5/5%)

Good explanation about the hyperstabilitiy of the alkenes, perhaps you could have modeled the parent alkenes and compare the energies to illustrate your statement. (4/5%)

1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (17.5/25%)

Like in the previous exercise, there are two possible conformation for each molecule, a chair and a boat, you should have realized this and discuss the different conformations… Anyway, well done modeling both compounds. Even though you don´t know if you are obtaining the conformation with the lowest energy…(3.5/5%)

HNMR & CNMR: You have done a great work comparing the calculated spectra with literature values and pointing out the most significant differences. 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 of the calculated spectra from the literature values would have helped in the analysis. 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 (43/55%)

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.

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

Again, you could have added a graph showing the deviation of the calculated values from the literature values. Also, you are expected to write a discussion about the integrity of your model comparing the spectra to the literature! Anyway, well done finding experimental data for both catalyst. (3/5%)

1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (27/35%)

Well done finding literature values for the optical rotation. However, do you think that the calculated values you obtained for the OR are reasonable? Opposite enantiomers have equal OR but opposite sign. I think that you haven´t modeled correctly the enantiomers and that´s why you obtained these strange results. (7/15)

Well done with the calculation of the enantiomer excess and it´s great that you look for literature values for all of them! (20/20)

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

Nice discussion and description about the the non covalent interactions.

1.2.6 New Candidates (2/4%)

Good suggestion, but it will have been very beneficial, to boost you mark here, to include a figure of the molecule and discuss some of the properties of the compound.

Total mark: 79.5%

General Comments:

Good report, overall you obtain good results, even though in the OR exercise you should have realized that opposite enantiomers should have equal OR but opposite sign… The report was well laid out, but you should always try to mention the figures included in your report in the text, otherwise the figures become redundant and make the text more difficult to follow. Anyway, great work!