Talk:Mod:C1Y3HS

1.1 Part 1 (38/45%)

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

i. Well done, correct energies and very interesting discussion about the kinetic control of the equilibrium of the reaction. -5%

ii. Good results and well done referring to the literature to discuss about the thermodynamic control of the hydrogenation.-5%

1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (9/10%)

Well done spotting the two chairs conformation for each ciclohexane, there are 2 possible twist boats for each as well. It would have been interesting if you had the total energy values of these to compare them. But you obtain very good results for the two chairs. (4/5%)

Great discussion and modeling the parents alkenes to confirm you stateless about the hyperstability of the alkenes is a great contribution to your results. (5/5%)

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

Good job spotting the different conformations, it´s nice that you justified the selection of compound 18, you modeled the different conformations and you discussed the different energies. (5/5%)

HNMR: Well done calculating the HNMR for different conformations. I think you could have added a clearer table, combining table 6 & 8 and comparing the peaks to make a clearer comparison of the different spectra. Also, an assignment of the peaks to the molecule would have been very beneficial to spot the atoms with the biggest deviation from the literature values. (7/10%)

CNMR: Again, good job calculating the CNMR for different conformations. You could have added a clearer table. But well done noticing and discussing the atoms that showed the biggest deviation from the literature values. (7/10%)

In both, you should also have tried to done some short of analysis about the deviation of the calculated spectra from the literature values.

1.2 Part 2 (42/55%)

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

Well done finding the structures in the CCDC and commenting their features. Nice discussions!

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

Good work finding literature values for the different compounds and comparing them with the calculated peaks. However, I believe you could also have done some analysis comparing the deviations of the calculated peaks from the literature values.

1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (23/35%)

OR: Good work with Stilbene Oxide, you obtained good correlation with literature values. For trans-beta-methyl styrene oxide you should have done a more extensive search in the literature, as there are values for the OR. The OR value you present differ greatly from literature values ( aprox -40º), I believe that the molecule you modeled is not correct. Also, as you are calculating the chiroptical properties of the molecule, you should have specified which enantiomer your are performing the calculations and the same with the literature values you present. (7/15)

Properties of the transition state of the reaction: nice discussion and well done calculating the enantiomeric excess for both compounds. I believe you could have found some literature supporting your results. However, you have done a great job! (16/20%)

1.2.4&5 NCI and QTAIM Analysis for the Transition State (6/6%)

Nice analysis and discussion!

1.2.6 New Candidates (4/4%)

Well done finding a new candidate for investigation and including literature.

General Comments: Good work, your report is very nicely laid out. You obtained good results and you modeled correctly almost every molecule. Interesting discussion and well done finding and supporting your statements with literature.

Total mark: 80%