Talk:Mod:daw

1.1 Part 1 (45/45%)

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

Great results, very good energies! And nice discussion.

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

Again good results and discussion.

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

Nice work! you did the calculations for both conformations of compound 18 and compare the energies. (5/5%)

Good discussion and results (20/20%).

1.2 Part 2 (45/55%)

1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (2/5%)

Nice analyses but you haven´t written any references for the search in the literature. Also, where did you obtain the crystal structure of the Jacobsen catalyst? To obtain full mark you should have used references here. (2/5%)

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

Here you have literature! You could have added more discussion in the previous exercise (5/5%)

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

Well done with the values of the OR (15/15%).

Good results but you should have also added a but more of discussion about both catalysts and compare it with the literature, maybe if you would have had a search in the literature you would have realized your mistake. (15/20%)

1.2.4 NCI Analysis for the Transition State (2/3%)

Well done, but you could have added a bit more of discussion about it.

1.2.5 QTAIM Analysis for the First Transition State of RR Series of Shi Epoxidation(3/3%)

Nicer and better discussion.

1.2.6 New Candidates (3/4%)

Good, but a bit more information about this molecule would have helped you to obtain full mark.

General comments: Well done, but you could have obtained a better mark if you would have added more references in some of the exercises. Total mark: 90%