Talk:Mod:Zhou1c
1.1 Part 1 (28/45%)
1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (8/10%) Well done with the modelling and obtaining the energies, the results are correct and the discussion about the control of the equilibrium too. You could have added a brief introduction before presenting your results. Also, you mentioned that the end dimer is the kinetic product, can you support this statement with literature?
1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (6/10%) Both intermediates contain a ciclohexane ring, therefore, there are at least two possible conformations for each. You obtained the most stable conformation for each of the intermediate, so probably you modeled all the possibilities. However being this an exercise of organic chemistry, it would have been beneficial if you had mentioned this. (3/5) About the hyperstability of the intermediates, the discussion is vague. You should have extended the description of this phenomena. Also modeling the parent hydrocarbon to test your assumption would have been a nice contribution to you results. (3/5)
1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (14/25%) Next time, you should include an introduction describing what you have done, what molecule you decided to do the calculations on and why. Also, there are different conformations for this molecule, from you report I can´t tell if you noticed this. (0/5%)
In your graphs, I assume that instead of molecule number, you are plotting the different atoms, be careful when naming the axes. The discussion about the difference between the calculated and literature spectra is very vague. You could have extended it with a description of what atoms are actually showing the biggest difference and the reasons for this. (14/20)
1.2 Part 2 (18/55%)
1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (0/5%) You missed this question.
1.2.2 The Calculated NMR Properties of the Epoxides (2/5%) There is no discussion or comparison with literature values.
1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (13/35%) In the table with the literature values, you didn´t include the reference for each, reaxys is not a valid reference, as you should have quoted the primary source here. In this exercise you are asked to calculate the OR values, you have just done literature search not the actual exercise... (3/15) Well done calculating the enantiomeric excess, but there is no discussion! (10/20)
1.2.4 NCI and QTAIM Analysis for the Transition State (0/6) This part is also missing.
1.2.6 New Candidates (3/4) Good, but a discussion about the properties that have made you chosen this compound should have been in more detail.
General Comments: You should have written the report more carefully as there is no discussion/text in the second part of the report, also when you are presenting you results you should include a brief introduction describing what are you have done and why. There are a couple of questions not answered, I believe that if you had spent more time doing the report you would have been awarded with a much better mark.