Talk:Mod:Az999HD

1.1 Part 1 (45%)

1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10%)

Nice work, the results are correct and the discussion is very interesting, the text is very neat, it flows very nicely and all the arguments presented are supported with literature and data from the computational analysis. (10/10%)

The study about the transition state is a very nice contribution to the exercise.

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

Well done realizing the different conformations for both molecules, the results are correct and the discussion about the different energy components very complete. (5/5%)

Nice discussion about the hyeprpstability of the alkenes and well done modeling the hydrogenated derivates to support the arguments. (5/5%)

1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (23/25%)

Well done modeling both compounds and explaining your choice, however, are you sure there is only one possible conformation for each? I believe you could have modeled a more stable configuration and discuss the energy differences. (3/5%)

Well done obtaining both spectra and comparing them in detail with literature values, the graphs you present are a very nice way to summarize the major deviations with literature values that you discussed very well. (20/20%)

1.2 Part 2 (55%)

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

Well done finding the crystal structure of the different catalysts and discussing the relevant parameters of each.

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

Great job obtaining the spectra and comparing them in detail with literature values, again, nice way to represent the deviation from literature values and great discussion!

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

Great work with the calculation of the OR, your calculated OR are very close to the literature values, well done! (15/15%)

Also, great work with the analysis of the vibrational circular dichroism.

Well done calculating the enantiomeric excess for the compounds, and comparing them with published results. (20/20%)

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

Very nice analysis of the non covalent interactions.

1.2.6 New Candidates (4/4%)

Good suggestion, well done rationalizing and presenting the different properties that make this compound suitable for this type of study.

General Comments: You have done an excellent work, congratulations!