Talk:MOD:JG1C

TOTAL MARK: 46%

1.1 Part 1 (45%) 1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10%) - 9/10

i. Well done, the results are correct and it´s very positive the comparison of your results with other calculations in the literature. 5/5

ii. Very interesting discussion, good job, you should have also included something about the control of the equilibrium. 4/5

1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (10%) - 3/10

Very interesting introduction, but your response is missing a lot of information in order to be awarded with the full mark of this questions. To begin with, you should have modelled the chair and boat for both conformers in order to obtain the most favourable conformation for each. Do you think that a twist boat is the preferred conformation for compound 9? Also, compound 10 is not strictly a chair, in my opinion and by looking at the high value that you obtain for the total energy, it looks more like a twist chair. I believe that you should have spent more time in this exercise. You cannot be awarded with the full mark for this question as you should have modelled at least a chair and a boat for each and compare the energies. - 3/5

You are missing half of the exercise, as you don´t discuss the difference in the energy components in between both and also you don´t explain at all the hyperstability of these alkenes. - 0/5

1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (25%)- 10/25

Even though you mention it in the text, you should have shown it. There is no comparison with the literature, this is the major objective of this exercise. Very poorly answered.

1.2 Part 2 (55%) 1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (5%)- 5/5

Well done finding the crystal structures.

1.2.2 The Calculated NMR Properties of the Epoxides (5%)- 2/5

Again, there is no comparison with the literature or any discussion at all, very poorly answered.

1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (35%) - 17/35

Well done with OR calculations and finding literature values for the 4 of them. You could have also included the VCD analysis here as you are asked for it. - 12/15 Regarding the enantiomeric excess this exercise is very incomplete. 5/20

1.2.4 NCI and QTAIM Analysis for the Transition State - 0 Not answered

1.2.6 New Candidates - 0 Not answered

General Comments: You didn´t spend enough time in this exercise, you should have managed your time better. Also, at the very beginning you could have included an introduction to the experiment, what methods you were going to use and why, this would have made the report easier to read.