User talk:Sw4512org

Nice introduction about the different methodologies and their different accuracy and applications.

1.1 Part 1 (45%)

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

Good results, as well as the explanation of the kinetic/thermodynamic control of the equilibriums. Also, good discussion about the differences in the energies.

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

Great job obtaining the 8 different conformations! And again, great discussion comparing the different conformers. Regarding the hyperstability of the alkenes, nice job with the modelling and also finding literature that supports the results.

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

Really impressed about your work, you have done a great work! You have done extra work and your discussion is very complete and very interesting.

1.2 Part 2 (55%)

1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (5%) - 5 Again, well done finding the crystal structures and you have put together a very interesting discussion.

1.2.2 The Calculated NMR Properties of the Epoxides (5%)- 5 Good job and well done trying to compare the results with other calculations in the literature.

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

OR: well done finding literature values for the different molecules an good discussion about the difference found in the values in between the enantiomers. Also, great that you did extra and included the IR besides the VCD even though you were´t asked for it. EE: again you have done extra work here! Very very good job and also, it´s great that you have been able to find literature values for all the ee that you present.

1.2.4&5 NCI and QTAIM Analysis for the Transition State (6%)- 6 Good presentation of the results as well as discussion.

1.2.6 New Candidates- 4% Good suggestion and well done including literature that supports why this can be a good candidate for future years!

General Comments: You have done an amazing work, not only you have answered everything, but you have done extra job. You have as well discussed and criticise the accuracy of the different computational methods applied, which is great. I have enjoyed marking your report. Well deserved full mark :)

Mark: 100%