Talk:Mod:cw

1.1 Part 1 (39/45%)

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

Very interesting introduction about molecular mechanics and the different energies.

i. Good results and discussion about the kinetic control and the energy differences between end and exo.

ii. Again, good results and discussion.

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

i. Well done modeling the different conformers for both atropisomers and discussing the different geometries. The results you obtained are great!

ii. Great explanation about the hyperstability of the alkenes. And very good contribution adding taxol 10.4 to your discussion!

1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (19/25%)

You mentioned that the most stable conformer is a chair I can see further in the exercise that you indeed modeled both conformations. Well done calculating the NMR spectra for both, you could have also included the energies in your discussion (5/5%).

HNMR & CNMR: You have done a great work comparing the calculated spectra with literature values. But there are a couple of aspects that would have helped you obtaining a highest mark here, for instance, you could have assigned the peaks, and also a statistical comparison of the deviation from literature would have helped in the analysis and comparison. But well done analyzing the differences and proposing the causes that might cause the discrepancy between experimental and calculated. (14/20%)

1.2 Part 2 (46.5/55%)

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

Very interesting discussion, good work!

1.2.2 The Calculated NMR Properties of the Epoxides (3.5/5%)

Again, you could have added a graph showing the deviation of the calculated values from the literature values. Anyway, well done finding literature values for both catalyst and nice discussion. (3.5/5%)

1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (28/35%)

OR: Well done obtaining literature values for both compounds. It´s true that the deviation you calculated from the literature values for trans-β-methyl styrene oxide are a bit high,I think the geometry of your molecule hasn´t been fully optimized. For dihydronaphtalene the value you obtained makes more sense, good work. (13/15%)

EE: Well done with the calculations. But have you tried to find some literature values? Anyway, good discussion but literature is missing! (15/20%)

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

Well done, very interesting discussion about the non covalent interactions.

1.2.6 New Candidates (4/4%)

Good suggestion and well done finding some literature. How easy to obtain is it?

Total mark: 85.5%

General Comments:

Overall you obtained good results and everything is well explained and discussed. There are only minor mistakes and if you have added the extra bits of information to the NMR questions your mark would have been increased. Anyway, greet work!