Talk:Mod:quintinlo00690346

1.1 Part 1 (36/45%)

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

Good results and energies for the end and exo dimers. Also, nice discussion about the control if the equilibrium. (5/5%)

Well done, good results and very interesting discussion. (5/5%)

1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (910%)

Great job finding the different conformations for molecule 9 and almost all for 10 :). Also, good discussion, even though you could have modeled the parent hydrocarbons to confirm your statement (9/10%).

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? (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 had given any short of deviation analysis in between your values and the literature values would have helped you obtaining a higher mark here. (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%)

Maybe you could have found a more recent paper with more information and better quality spectra?

1.2 Part 2 (53/55%)

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

Nice work obtaining the crystal structures of the catalysts and nice discussion about them. (5/5)

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, even though the literature values did not specify the carbon or proton environment. (4/5)

1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (34/35%)

OR: A table presenting your results would have been very appreciated, as it´s a bit difficult to navigate the results. For styrene oxide, very good results and good agreement with the literature, even though as you pointed out there are different values reported. The same for trans and cis beta-methylstyrene oxide. Very good judgement of the literature, when you find literature values you have to be critical with them and take them carefully as you wrote in your report. (14/15%)

Using the calculated properties of the transition state for the reaction: Good work for both the Shi and Jacobsen catalysts. Good discussion and well done finding literature values. (20/20%)

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

Nice work and very interesting discussion.

1.2.6 New Candidates (4/4%)

Very interesting compound, very well done adding literature, illustrating the molecule and adding OR values!

General Comments: Great work, excellent results and very well discussed! Well done supporting your discussions with literature values. The report is well laid out, the only feedback that can help you improve is that in some places you could have added a table presenting your results to make them clearer.

Total mark: 89%