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Talk:Mod:KK1C

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2.1 Hydrogenation of Cyclopentadiene Dimer (8/10)

Good results. I think you could have used less significant numbers, you don´t need so many decimals to spot the energy differences. Also, the text is a bit confusing, perhaps next time you want to divide it in more paragraphs and use more figures to make it easier to read.

2.2 Atropoisomerism in an intermediate related to taxol (8/10)

Well done spotting that they are 4 different conformations. You could have calculated the energies of all of them to double check you assumption about being the chairs the configurations with lower energy. Also, you could have added the table with all the elements that contribute to the energy to support your text.

Its true about the strain energy of the hyperstable alkenes, but what does this mean? I am not sure that you understand what it does imply.

3. Spectroscopy of an intermediate related to the synthesis of taxol (20/25)

Well done spotting the two possible configurations. Good results for the 1H and 13C spectra. But you could have calculated the enantiomer excess with the energy to obtain more information about the most abundant enantiomer.

4. Analysis of the properties of the synthesized alkene epoxides

4.3 Crystal Structures of the catalysts (5/5)

Well done finding the structures in the database and nice discussion about the molecules.

4.4 Calculated NMR properties of the epoxides (5/5)

Well done including both 1H and 13C spectra for both products and nice comparison with the literature.

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

Calculates and literature values of optical rotation

Good results and nice discussion.

Using the calculated properties of the transition state for the epoxidation reaction of phenylprop-1-ene

Good results. Perhaps you could have added equations to make it more easy to follow.

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

Well done, very good and elaborated discussion.

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

Good job!

4.8 Suggesting new candidates for investigation (0/4)

Not answered, is a shame as you have a really good report.

Overall: Congratulations! Really good work. However it´s a shame you missed answering the last question as it would have given you a higher grade…

Total Mark: 87%