Talk:Mod:otr12SYNTHESIS

TOTAL MARK: 99%

1.1 Part 1 (45%) - 43/45

1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10%) - 10/10 Very good job, your results are correct, and the discussion is very complete. Well done extending the experiment by using QM methods to obtain better optimised structures.

1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (10%) - 10/10 Good results and very complete discussion, well done modelling the parent alkenes to test the hyperstability of these alkenes.

1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (25%)- 23/25 Good job obtaining the different spectrum, also is a nice contribution the fact that you compared the HNMR spectrum of different conformations. Your discussion is very complete and appropriate. I would suggest you for next time that you need to present so many values, instead or in addition of using tables, use a graphical representation so the results are much easier to read and interpret. Also, the same deviation analysis that you have done for the CNMR should have been done for the HNMR, doing some manipulation of the results from the calculations for instance averaging some of the chemical displacement for protons with the same chemical environment.

1.2 Part 2 (55%) - 53% + 3% bonus

1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (5%) - 5/5 Good job finding the structures in data bases and very interesting discussion about their features.

1.2.2 The Calculated NMR Properties of the Epoxides (5%)- 4/5 Good job calculating the NMRs, but as I said before, you should have tried and compared the calculated HNMRs with the literature, this coulees have been done by doing some manipulation of the data. Also, next time you present data like this, include all the parameters used for your calculation, i.e. solvent used.

1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (35%)- 35+3% Well done obtaining the OR for the different enantiomers and finding literature values for them! And also good job judging the experimental values, as OR is a very tricky parameter to obtain whose value is subjected to multiple experimental factors. Also, nice job with the VCD and your discussion about ECD. - 15/15

Regarding the enantiomeric excess, great job! You only needed to do one shi and one jacobsen, but you have chosen to do all! It is very nicely presented and all the results presented are discussed and compared with literature, great effort! I am going to give you a bonus for this exercise.

1.2.4 NCI and QTAIM - 5/6 Good job, probably is better your NCI analysis, as your QTAIM is a bit too short, however, well done comparing both methods.

1.2.6 New Candidates - 4/4 Nice suggestions!

General Comments: Very good laid out, you have put a great effort in this report. Only minor things missing, but due to the extra effort put in the enantiomeric excess calculation exercise and the excellent laid out and discussion, you deserve a bonus mark. To sum up, great job, the report is very easy to read and is written very well structured and using appropriate language to present each problem and then discuss the results that have been obtained.