Talk:Mod:fred345

1.1 Part 1 (30.5/45%)

1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (8.5/10%)

Good energies! Well done the first part, and good job including some literature in your discussion (5/5%)

In the second part, very good results. But you could have added a bit of discussion about which one is more likely to be formed under a thermodynamic control, even though I assume that you know that is compound 4, this discussion could have been added to the first bit of your answer to get the full mark. (3.5/5%)

1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (6/10%)

If you have had done the 4 conformation of each compound , as you were expected you would have realized that the chair that is missing of compound 10 is the most stable, and therefore, is the thermodynamic product. In the paper of Paquette the conversion of 9 to 10 at room temperature is mentioned, and therefore this is a thermodynamic controlled reaction. So I don´t know how you reached the conclusion of being isomer 9 the most thermodynamically stable isomer besides from the values of your energies. (3/5%).

Also, in the explanation of the hyperstabilization of the alkenes, you could have had calculate the energy of the corresponding saturated hydrocarbons to show this. (3/5%)

1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (16/25%)

The energy of the molecules are too high. Well done doing both calculations. Why did you chose to calculate the NMR spectra for the twist boat even though the chair conformation was more stable? (2/5%)

You should have added a bit of statistical analysis to the comparison with the literature values, such as the RMSd to analyze the peak differences. Also you didn´t notice that in the 13C-NMR the carbons attached to the sulfur atoms are statistically different from the literature values. It´s a bit confusing how you present the data here. (14/20%)

1.2 Part 2 (59/55%)

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

Well done, and nice discussion.

1.2.2 The Calculated NMR Properties of the Epoxides (4/5%)

Good job. But you could have compared the values with the literature and give some statistical analysis. (4/5%)

1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (40/35%)

You have done a lot or work in this exercise, and you have obtained very good results for all the catalysts! You deserve 5% extra for this!

OR: Good job and good results! Well done realizing about the ECD! (15/15%)

Well done with the Shi catalyst calculations. (10/10%)

Well done with the Jacobsen catalyst calculations (10/10%). Also, good job finding the literatures.

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

Nice discussion!

1.2.6 New Candidates (4/4%)

Good.

General Comments:

Very good report, specially the second part, you have worked extra and this is shown in your mark. Keep working like this!

Mark: 90%