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Talk:Mod:OrgDC

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1.1 Part 1 (39/45%)


1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (9/10%)

i. Good results, but what do you mean by the ration is under kinetic control? A better explanation would have been appreciated! (4/5%)

ii. Good job (5/5%)

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

Well done! And nice job finding all the possible conformations. (5/5%)

Regarding the hyperstaibility of the alkene, you have done a nice discussion and a good job modeling the hydrogenated alkene to proof the theory. (5/5%)

1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (20/25%)

You missed the two possible conformations for each…(2/5%)

HNMR: Good job, but you could have added a comparison similar to the one of the CNMR (8/10%)

CNMR: Well done, nice discussion and the graph is very illustrative (10/10%)

1.2 Part 2 (46/55%)

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

Well done finding the structures and very nice and deep discussion about the structures.

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

Good job! Well presented.

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

OR: (7/15%)

Good finding literature values. However, as the values you present for 1,2-dihydronapthalene are very odd, I have had a look at you references, I haven´t found a value for the OR for 1,2-dihydronapthalene in paper 7 and the doi link for paper 6 doesn´t exist. (2/5%).

Styrene Oxide: your calculation is correct. (5/5%)

1,2-dihydronapthalene: if they are enantiomers wouldn´t you expect that SR and RS have the same OR but opposite sign? The value for SR that you present is correct, but the positive value of the OR corresponds to the enantiomer RS not to SR. You haven´t modeled the structure correctly and that´s why you obtained odd results from the VCD analysis. (0/5%)

Well done calculating the enantiomer excess and finding literature values for them. (20/20%)

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

Nice analysis, but perhaps you could have also added a discussion explaining your figures. (5/6%)

1.2.6 New Candidates (4/4%)

Good.

General Comments: Good work, you obtained very good results and your discussions are very interesting. You just have minor mistakes, but overall very good work.


Mark: 85%