Talk:Mod:Yhl211

1.1 Part 1 (36/45%)

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

i. Well done, good results and nice discussion about the kinetic control of the reaction. (5/5%)

ii. Again, good results and nice discussion about the thermodynamic control of the reaction. (5/5%)

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

Well done realizing that there are different conformations for each molecule and nice comparison between the twist boat and chair conformation of compound 9. (5/5%)

Good discussion and explanation about the hyperstability of the alkenes, also you could have modeled the parent hydrocarbons with no double bound to show how this double bond helps stabilizing the conformation of the system lowering the energy. (4/5%)

1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (17/25%)

In this case, you also have a ciclohexane ring and therefore there are more than one possible conformation for each compound, how do you know you have obtain the most stable? However, good work calculating the energy for both compounds. (3/5%)

CNMR: Nice job finding literature values, it´s good that you compared the different peaks, but you could have assigned them to the different carbon atoms of the molecule, also if you have given any short of deviation analysis in between your values and the literature values would have helped you obtaining a higher mark here. Also, maybe you could have found a better paper with more information and more recent. (7/10%)

HNMR: nice way of presenting your values and the literature values, well done adding the observations to the table. But the feedback I give you here is pretty much the same as before, you could have assigned the peaks, and an analysis of the deviations of the calculated vs experimental values is missing. (7/10%)

A personal point of view here....I wish simulated data were more accurate than experimental values, but unfortunately this doesn´t correspond with reality. As computational chemists, we try to find the best match to literature values, and the better the match is, the better the simulation is. This is the tricky part in computational chemistry!

1.2 Part 2 (48/55%)

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

Well done finding the structures in the CCDC and commenting their features. Nice discussions!

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

Good work obtaining all the spectra and comparing them with the literature values. To get the full mark you could also have added an analysis of the deviation of your values from the literature values.

1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (30/35%)

OR: Well done finding so many literature values for the different compounds. In the case of trans/cis-stilbene you should have specified the enantiomer you are doing the OR calculation, I assume by the values you obtained that you were doing them with R,R. For the dihydronaphthalene oxide, overall, good results and good agreement with the literature. However, I think that your enantiomer is not 100% correct, there are better ways of modeling opposite enantiomers, (i.e. in Gaussview you invert the structure and without relaxing it, perform the OR calculation, then you would have obtained more similar values in between enantiomers, but of course opposite sign). (10/15%)

Computing the properties of the transition state of beta-methyl stryrene: Nice discussion, very good finding literature values and comparing them with the values you obtained. Great work! (20/20%)

1.2.4&5 NCI and QTAIM Analysis for the Transition State (6/6%)

Well done and very interesting discussion!

1.2.6 New Candidates (3/4%)

Good job, but you could have added some literature, for example about the OR and some figures will have helped you obtaining full mark here.

General Comments: Great work! You obtained berry good results, you present very interesting discussions and your report is well laid out.

Total mark: 84%