Talk:Mod:pjmo
TOTAL MARK: 100%
1.1 Part 1 (45%)
1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10%)- 10/10
Very good job! Good results and discussion, also very well comparing your results with previous calculations done in the literature. In the second table where you present the energy decomposition of the dihydro-derivative, is a bit confusing as you put the total energy in kJ/mol but the energy decomposition in kcal/mol…I am going to have faith and believe that these are your results, but next time please try and be consistent with the units when expressing your results. Also, well done with the discussion, very neat and complete, I specially liked the way you explain the difference in the total angle bending energy relating it with the olefin angle.
1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (10%) - 10/10
You made a nice introduction at the beginning, well done!. Also it´s good that you explain the possible different conformations and argue why you have chosen the two you presented. Well presented the different conformations, and very good energies, actually better than what others have reported in the past for the higher energy conformers. Very complete discussion about your results, and well done supporting your statements with literature. Very complete explanation about the hypeprstability of the alkenes. Excellent work!
1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (25%) - 25/25
Even though you don´t present the two different conformers, you realised the existence of more than one possible conformation and you mention other´s results that support your hypothesis about the chair being the most likely conformation. Well spotted the limitations of your calculations and you find a very good solution, excellent job! The difference with the literature of your computer NMR are very well discussed.
1.2 Part 2 (55%)
1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (5%)- 5/5
Well done finding both structures, and very interesting discussion about both of them.
1.2.2 The Calculated NMR Properties of the Epoxides (5%) - 3.5/5
Well done doing both calculations and comparing them with literature values, however the discussion here is missing, can you conclude that they agree well with experimental studies?
1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (35%) - 40/35
Well done calculating the optical rotation and finding different values in the literature for them. It's not clear in your table which enantiomers you computed, however you mention it later in the text, so problem solved, however next time you should report something like this, make it clear as that´s the main propose of this exercise. Also, well done being critical with the experimental values of the OR, you are right about the dependancy of its value with different experimental conditions. - 15/15
Regarding the VCD, would you expect something different for the different enantiomers, perhaps you could have added the calculations of the opposite enantiomers here.
Very complete discussion about the enantiomer excess, great done! You deserve a bonus here as you have done an intense research about it. (20 + 5)/20
1.2.4 NCI and QTAIM Analysis for the Transition State- 5/6 Good job and discussion, even though for QTAIM is a bit too vague…
1.2.6 New Candidates . 4/4 Nice! Thanks for this I will let Laura know and who knows perhaps next year they are using your suggestion for the experiment :)
General Comments:
I can´t award you with a mark above 100%, even though you deserve it because of the bonus mark. Overall it has been an excellent report. Just be careful about the units in the first exercise, as you should try to always be consistent with the units when you present your results. However, I have to congratulate you because you have done an intense search in the literature to fully discuss all your results and all your statements in the discussion are supported with literature, definitely I am sure you would enjoy doing your research project next year and I don´t think you will struggle at any point if you choose to do it computational. I am very impressed with the excellent quality of this report and the effort you have put in it.