View source for Talk:Mod:CEDRIC7

'''1.1 Part 1 (45/45%)'''



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



Great results, very good energies! And nice discussion.





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



Again good results and discussion.





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



Good job! Great energies, well done adding literature and discussing the differences in the energies in between both compounds. (5/5%)



Regarding the NMR, good results, but you could have added a representation of the molecule indicating the assignment of the peaks. Anyways, good results and well done with the discussion about caron atom 12 (20/20%)







'''1.2 Part 2 (50/55%)'''



'''1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (4%)'''



Well done finding the structures, but you could have included a representation of each in you report as well. (5/5%)



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



Good and good agreement with literature values, well done!



'''1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (30/35%''')



Very good! And good agreement with the literature values (15/15%)



Good results and discussion about the Shi catalyst and the Jacobsen , but a search in the literature and comparison with your results is missing (15/10%)





'''1.2.4 NCI Analysis for the Transition State (3/3%)'''



Well done and interesting discussion.



'''1.2.5 QTAIM Analysis for the First Transition State of RR Series of Shi Epoxidation (3/3%)'''



Well done.



'''1.2.6 New Candidates (4/4%)'''



Nice!


'''General Comments:''' So far the best report I have seen, great results and discussion, congratulations!

Total Mark: 95%