Talk:Mod:slockett

1.1 Part 1 (36.5/45%)

1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10/10%) Great work

1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (8/10%) Excellent work modelling all the different conformations of each intermediate! However, you didn´t discuss the hyperstability of the alkenes, unfortunately you cannot be awarded a full mark for this exercise. (8/10)

1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (18.5/25%) Well done realizing the different configurations for both compounds, it would have been very interesting to proof you statement that you have also presented the other possibilities, rather than just the chairs. (3.5/5) Well done with the NMR and nice analysis. However, I believe that plotting the deviation of the calculate values from literature in a graph would have made the analysis much easier. Also, you could have added a discussion about the biggest deviations including an possible explanation for this deviation. (15/20)

1.2 Part 2 (18.5/55%)

1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (4/5%) Well done finding the structures and analyzing the different bond lengths, however, you could have extended your discussion, specially discussing more deeply the implications of the C-O bond lengths and the tBu distances.

1.2.2 The Calculated NMR Properties of the Epoxides (4.5/5%) Well done obtaining the spectra and comparing them with literature values, so what conclusions you do draw from these analyses about the integrity of your models?

1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (10/35%) OR: Well done finding literature values. But the information you present is incomplete, for what wavelength are these values? Also, what are the enantiomers? (10/15%)

Enantiomer excess: Not answered… (0/20)

1.2.4 NCI and QTAIM Analysis for the Transition State (0/6) Not answered.

1.2.6 New Candidates (0/4) Not answered.

General Comments: Great idea adding an abstract! Also you have taken a lot of care about the formatting, making a very nice report. I am going to give you +5% for this. However, it´s a shame that you missed 30% of the exercise.