Talk:Mod:lt912 organic

TOTAL MARK: 100%

1.1 Part 1 (45%)

1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10%) - 8/10

Well done, good results and discussion. However, be careful when you write statements like " The exo product would be expected to predominate under thermodynamic conditions as it is lower in energy than the endo product, which is expected to predominate under kinetic conditions due to a lower energy transition state.", always try to support this type of statements either with your results or published work.

You obtain the correct results for this molecules. I like the way you present your results, in the table with a third column comparing both molecules. Also, excellent discussion, you describe all the differences with detail and very reasonable, good work!

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

Well done realising and modelling 4 different conformations for each compound. Very complete discussion, well done spotting unexpected results and finding an explanation for them, this is what you must do when you are doing research. Great work!

Also, nice explanation about the hyperstability of the alkene and very well justified.

1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (25%) - 25/25 + 3

Nice contribution modelling and calculating the energy for those three conformers (3 bonus points here), you obtain the correct ranking and calculating the equilibrium constant of the equilibrium, great job! Regarding the spectrum, again, congratulations, the results you present here are what is expected, you cover all the points.

1.2 Part 2 (55%)

1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (5%) - 4

Good job finding the structures in the data base and good discussion. However, you don´t mention from where you obtained the shi precursor structure, or make any reference to where you obtained the crystal strcuture.

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

Well done computing the different spectra and very complete discussion about the integrity.

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

Well done including an introduction to the exercise and the relevance of computational calculations for this type of problems.

Good results, and great job finding all the values in the literature and including more than one reference for each compound. Also, good results with the VCD calculations.- 15%

Regarding the enantiomeric excess calculations, great job and well done finding experimental values for these. -20%

1.2.4 NCI Analysis for the Transition State & QTAIM Analysis for the First Transition State of RR Series of Shi Epoxidation - 6%

1.2.6 New Candidates - 4

Very good suggestion, great work!

General Comments: You have done a great work, congratulations! Only a couple of minor things, however due to the extra work you do in 1.1.3, you deserve full mark for this exercise, well done!