Talk:Mod:FITF92

2.1 Hydrogenation of cyclopentadiene dimer (10/10)

Well done, great work. I like how you have written your response, you have made a nice history explaining and illustrating everything. Also, nice done explaining each term of the energy and describing the possible causes.

Good results

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

You mention the 4 possible conformations of the compounds, and you represented 2 of them for each compound. It´s true that the chairs conformations are lower in energy, but it wouldn´t have hurt if you had calculate the values of all of them.

Good results.

Regarding the second part of the exercise, good results! And again, very well explained, the text flues very well. Your results are very well discussed and everything is very well laid out.

3. Spectroscopic Simulation using Quantum Mechanics (25/25)

Good results and well analyzed the differences in between the calculated and the reported chemical shifts. However, you could have explained both possible configurations of molecule 17 and superimposed both NMRs, the predicted and the reported in the literature. Did you take into account the solvent used in the literature? Anyways, nice guess about why the 1H NMR is more accurate than the 13C NMR.

''''4. Analysis of the properties of the synthesized alkene epoxides

4.3 Crystal Structures of the Catalysts (5/5)''''

Well done finding the molecules and nice discussion about them.

4.4 Calculated NMR properties of your products (5/5)

Good results and the data are nicely represented.

4.5 Assigning the absolute configuration of Styrene and Trans-stilbene (30/35)

Calculations of the OR

Good results. However, the values that you report from the search in the literature are odd, specially for (R,R)-trans-stiblene oxide. I am sure you could have found other values more simulate to the results of your calculations.

Transition states

Good results.

4.6 Investigating the non-covalent interactions in the active site of the reaction transition state (3/3)

Well done, nice discussion about the non-covalent interactions.

4.7 Investigating the electronic topology in the active site of the reaction transition state (3/3)

Interesting discussion about the results. Good job!

4.8 Suggesting new candidates for investigation (4/4)

Good!

Overall, really good work. You have invested a lot of time. Good results, well presented and nice discussion. I enjoyed reading your report.

Total Mark: 95%