Talk:Mod:PAHOrg156

1.1 Part 1 (41/45%)

1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10%)

Good results, very interesting discussion (10/10%)

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

Great! well done representing all the possible configurations. Good job! (5/5%)

Also, good discussion about the hyperstability of the alkenes, thank you! (5/5%)

1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (21/25%)

i. Again, thank you for having done both configurations! Even though the energy is too high, I am sure you could have optimized them a better, but you obtain the correct ranking. (5/5%)

ii. HNMR well done, also assigning the peaks from the literature values. But to obtain the full mark you should have done some statistical comparison (8/10%).

iii. CNMR, again, well done, also the discussion is correct, but again you could have done some statistical comparison to get the full mark here.. (8/10%)

1.2 Part 2 (52/55%)

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

Well done finding the structures and nice disucssion about them. (5/5%)

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

Well done, but you could have added a statistical comparison of the spectra.

1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (32/35%)

The agreement of the literature for 1,2-dihydronaphtalene is not great. But you have done a good work finding the literature values and the OR of styrene oxide you obtained is very good. (12/15%)

Well done with the calculations for the transition state. (20/20%)

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

Nice discussion. (6/6%)

1.2.6 New Candidates (4/4%)

Great job!

General Comments:

You have done a great job, I will like to stress the literature citations, you cite everything carefully and include the references at the end of each section. The only way of improvement I can think of, is adding a statistical analysis comparing your calculated NMR spectra with the literature, this would have helped interpreting better the differences. However, your results are correct and the discussions are great.

Total Mark: 93%