Talk:Mod:SBrepp1

2. Conformational Analysis Using Molecular Mechanics - Cyclopentadienyl dimers

2.1 Dimerization of cyclopentadiene (10/10)

Good results. The energies for both exo and end are correct.

Indeed, the dimerization is under kinetic control!

Well done! Nice contribution with the reference, researching on the literature and providing an explanation about why the endo is more abundant even though been thermodynamically less favorable.

Hydrogenation of the endo dimer

Good results and discussion. In fact, the cyclopentadiene forborne is more stable!

2.2 Atropoisomerism in a Taxol Intermediate (8/10)

Well done spotting that there are various possible conformations for both atroposimores. However, there are only 2 chairs and 2 boats for each molecule. Anyways, the results are good (unless for twist-boat 2 that doesn't exist).

Regarding the second part of the exercise. Well done calculating the energies of the products from the hydrogenation. However you could have added a bit more of discussion about these hyperstable alkenes and describe better the strain of bridgehead alkenes VS unsaturated hydrocarbons.

3. Spectroscopic Simulation of Other Taxol Intermediates (15/25)

Molecules look fine, however the energy seems too high.

The way you represent the NMR spectra is unusual and the peaks are difficult to analyze. What was the solvent? Have you corrected your data? Your data don´t show any multiplicity of the H. Also, you don´t show the 13C spectrum.

I am not sure how you have done these spectrum.

Good appreciation about the equilibrium, and good results.

4. Analysis of the properties of the synthesized alkene epoxides

4.3 Crystal Structures of the Catalysts'(0/5)

You haven't answered this question.

4.4 Calculated NMR properties of the products (2/5)

Why do you represent the NMR spectra like that? Are you sure an NMR spectra looks like this? Also, there is no value for the degenerancies for your calculated spectra, that it´s incorrect. I think it will have been more useful if you have had represented these spectra with a table comparing it with the literature.

4.5 Assigning the absolute configuration of the product(20/35)

OR

Good results! Well done finding so many references in the literature to back up your conclusions. However, it would have interested if you have calculated as well the OR of the other enantiomers, to double check that your molecule was OK.

Relative Energies of transition states

Shi catalyst

The result is correct, but how have you calculated the enantiomeric excess? I would have appreciated a bit more of discussion in this part. Also you don´t mention anything about the endo/exo orientation of the product, it´s not clear if you have understood the question.

Jacobsen Catalyst

You got the results right, but again you haven't commented anything about the endo/exo orientation.

4.6 Investigating the non-covalent interactions in the active site of the reaction transition state(2/3)

A bit more effort in the discussion would have had been better.

4.7 Investigating the Electronic Topology (QTAIM) in the active site of the reaction transition state(2/3)

Couldn´t you have attached picture of the molecule instead of a screenshot? The same about the discussion, little effort!

4.8 Suggesting candidates for investigation(0/4)

Not answered

Overall, the results are ok, but some of the exercises are not done. Also, a bit more of discussion in some of your questions would have helped improving your score.

Final Mark: 60%