Talk:Mod:Brooklyn99

1.1 Part 1 (45%)

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

Nice work, the results are correct and the discussion is very interesting, well written and the arguments supported with literature and data from the computational analysis. (10/10%)

1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (7/10%)

Well done noticing the different conformations of each compounds, modeling them and comparing them in the discussion. Also, you should have included an explanation about the hyperstability of this type of alkenes.

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

Well done modeling them and discussing possible conformations for compound 17 and 18. (5/5%) Great work in the NMR analysis and realizing the effect of the heavy atom in the deviation analysis. (20/20%)

1.2 Part 2 (55%)

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

Well done finding the structures and discussing the relevant parameters.

1.2.2 The Calculated NMR Properties of the Epoxides (0/5%)

This exercise is missing.

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

Well done with OR and finding literature values. (S,R)-1,2-dihydronaphthalene oxide value it´s a bit anomalous in the sense that you would expect a closer value to R,S but negative sign, this is probably an issue about how you modeled the enantiomer. (13/15%)

Well done calculating the enantiomeric excess for the different compounds, you mentioned literature values, for which of both compounds? Also, you could have specified the literature value to make your point more clear. (17/20%)

1.2.4 NCI and QTAIM Analysis for the Transition State (0/6%)

This exercise is missing.

1.2.6 New Candidates (2/4%)

You should have added a more complete explanation of your choice, i.e. OR value, how easy is it to obtain this compound, are there experimental data available?

General Comments: Nice introduction about Computational Chemistry! You are right about the potential of Computational Chemistry and I agree that the results and conclusions have to be taken carefully. But in fact it´s a powerful tool to understand in detail the reactions and the dynamics of molecules that cannot be studied experimentally.

Also it´s a shame that you missed a couple of questions as you have had done a great work in all the questions answered! Be careful next time and try to answer all, you could have had extra 11%!

Very well written and supported with literature all over the report.