Talk:Mod:1234Abcd

1.1 Part 1 (37/45%)

1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10/10%) Well done with the modelling and obtaining the energies, the results are correct and the discussion about the control of the equilibrium too.

1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (4/10%) The energy if 9 is very high as you mentioned, the molecule shown in your link is not correct. Also, as you mentioned there are different conformations for the cyclohexane ring, if you have compared their energies you would have been awarded with a higher mark. (2/5) Your discussion about the hyperstability of the intermediate is not complete, more can be said about the hyperstability of these alkenes rather than copying a quote from the literature. (2/5)

1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (23/25%) Well done noticing the different possible conformations, and optimizing the energy of the chosen compound. (5/5%) When comparing the calculated values with the literature ones, you could have plotted the absolute differences you obtained to make your results more visual. However, well done discussing the biggest differences and realizing the effect of the sulphur atoms in the chemical shifts of the neighboring carbons. You could have added a figure indicating the atom numbers to make it clearer for the reader too. (18/20%)

1.2 Part 2 (36.5/55%) 1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (5/5%) Well done, I believe that you could have made a deeper discussion about the anomeric centers of the shi catalyst. Anyways, good work.

1.2.2 The Calculated NMR Properties of the Epoxides (2.5/5%) Well done calculating the spectra for the different expoxides, however you were supposed to compare them with literature values to obtain an idea of the integrity of the models you made, just presenting the spectra is only half of the work required in this exercise.

1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (27/35%) Great work with the OR, good values for the different enantiomers and nice discussion! (15/15) I believe that the values you present for the enantiomer excess is rounding up your results, you should have looked for literature values about the enantiomeric excess and compare them with the results you obtained. What do you mean with that note? Is not very appropriate to write comments like this in a report… (12/20%)

1.2.4 NCI and QTAIM Analysis for the Transition State (2/6%) You missed the QTAIM analysis, also you could have extended your discussion…

1.2.6 New Candidates (0/4) You missed this question.

General Comments: Good work. Also, the report is very neat, but I believe that you could have included graphs and some models about the reactions/compounds you are studying, this would have made it easier to read and more attractive for the reader.