Talk:Mod:Ef111

1.1 Part 1 (45%)

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

Good work, the energies are correct and the discussion is very interesting and detailed. (10/10%)

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

Well done realizing the different configurations, modeling them and comparing the different components of the energy! (5/5%)

Also, great job modeling the hydrogenated forms to test the hyperstability of the compounds! (5/5%)

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

It´s good that you modeled and optimized the conformations of the molecule before submitting the calculations. (5/5%) Also, well done finding literature values for both CNMR and NMR. But when comparing them with the calculated spectra, I believe that you could have represented this in a graphic way to make the comparison easier and clearer. But you analyzed and discussed the major deviations, in addition you included an extra analysis about the reactivity of the molecules, good job! (18/20%)

1.2 Part 2 (55%)

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

Good job, well done finding the crystal structures and discussing in depth their structures.

1.2.2 The Calculated NMR Properties of the Epoxides (4/5%)

Well done finding literature values for both molecules, also you could have added an analysis of the deviation of the calculated values from literature values to make your answer perfect.

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! (15/15%)

Great work with the calculation of the enantiomeric excess for the transition excess, it is a really good idea to include the results in a table in a separated link and discuss deeply the implications of the results, well done! (20/20)

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

Again, well done with the analysis!

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: Congratulations you have done an excellent work, very little to add.