Talk:Mod1DanielPohoryles:Helstad1717

1.2.1 Cp dimer: Energies and structures look good. Why is 2 kinetically preferred? (For 3, and 4, what are "constellations"?!! Can you relate the energy terms to actual bonds in the structures?

1.2.2 NAD: Your energies seem a little high... It should be possible to find both "up" and "down" carbonyl isomers for 7.

1.2.3 Your structure/energy for 10 are good. For 9, the 6-ring is a boat - a lower energy chair is possible. Why exactly is the alkene hyperstable, in structural terms?

1.3.1 Carbene: Oribtals OK. Note that you "hydrogenated" not "hydrolised" the alkene! You haven't really discussed the reason for the difference in the two C=C stretches.

Mini-project: Pity you didn't find your own example! You should have calculated the 13C NMR for the other isomer as well, and also compared the calculated and lit data quantitatively. You haven't made any attempt to discuss how the 13C data would distinguish between the isomers. Why did you think the IR spectra would be of any value in telling them apart? Overall, your answer has nowhere near enough discussion of the key spectroscopic features.