Talk:Mod:XYZ12384

1.1 Part 1 (31/45%)

1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10%)

Good results. Great discussion!

1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (2+2%=4/10%)

The energy for your molecules are too high, looking at your molecules I can say that you haven´t represented them correctly, as the two H should be pointing up.

Hyperstabilitation of the alkenes, your discussion is a bit vague, you could have added some literature….

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

You missed the two possible conformations for each molecule, maybe that´s why you don´t obtain that good correlation with experimental data. But anyways, you modeled both compounds and compared the energy, so well done (3/5%)

Spectra

In the table comparing with the literature values for both 1H of both compounds is a bit incomplete. Anyways, you compare and discuss the values, so good job! (7+7=14%)

1.2 Part 2 (40/55%)

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

Well done!

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

Good.

1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (23/35%)

Is obvious that the agreement with the literature is very poor, what wavelength have you used for those values? Anyway, well done with the research in the literature (5/15%).

Shi -

Good results and well done with the comparison with the literatures (10/10%)

Jacobsen -

Well done again with the results, but you could have added more discussion. (7/10%)

1.2.4 NCI Analysis for the Transition State (2/3%)

You describe what is obvious from the representation, maybe more discussion regarding bond forming and breaking would have helped you improving you mark here.

1.2.5 QTAIM Analysis for the First Transition State of RR Series of Shi Epoxidation (2/3%)

Here is the same, a more interesting discussion rather than the obvious from the representation is missing.

1.2.6 New Candidates (3/4%)

Well done, but why do you think it will be a good candidate? Has it been studied computationally before?

General Comments: Well done, overall good results, but minor mistakes. Total mark: 71%