Talk:Mod:qpzm1029

1.1 Structures, energies, discussions all excellent. Well done for doing the TS-modelling!

1.2 Structure, energy and analysis of 5 excellent. Structure and energy of 7 also fine. In fact, there is another isomer of 7 with the carbonyl "up", which is higher in energy. Again, good explanation of the stereocontrol.

1.3 Energies for both atropisomers fine, although you seem to have drawn the "down" one twice. Very nice explanation of alkene reactivity.

1.4 Again, great structures and energies. Good attempt at explanation (actually, we now think that the discussion in the paper is greatly over-simplified, and more detailed modelling is needed)

1.5 V good!

Mini-project: Excellent choice of example! Also excellent calculations. Only thing missing is a quantitative/statistical comparison of the lit and calc. shifts to see how good the match is. I agree completely with your choice of "best method" for distinguishing the isomers (J-values). You've done really well to try to explain the observed stereochemistry. However, your explanation predicts the trans-product, when the first scheme you drew gives the cis- as major. In fact, that's what I'd expect. Considering the TS rather than the ground state conformation, and remembering the Felkin-Anh model and the preference for an EWG to adopt the "large" position, I'd expect hydride attack from the Burgi-Dunitz angle trans-to the sulfide group in the axial conformation, leading to the cis-product.

Overall - a really outstanding effort, well done!