Comments

Cyclopentadiene 95

"This can be explained by the difference in enthalpies of hydrogenation of the two C=C double bond."

I'm not quite sure what you exactly mean. So, I'll describe it in more detail for you: the difference in speed depends solely on the energy difference in the transition state (kinetic control). The thermodynamic product usually is the one that is formed at lower temperatures. The kinetic reason here would be the different bending energy contributions within molecules 1 and 2 in the transition state.

As soon as the reaction has been initiated, the release of energy (free enthalpy) is high enough to sustain further reaction.

A difference in free energy (Thermodynamic pathway) is never the reason why a reaction takes place in the first place, it only describes to which side of an equilibrium the reaction will go to. That is, when assuming a high enough transition state - the TS in this case is contributed to by the splitting of H2 and solvent caging effects, for example.

You probably know all this already, but it's important to be precise about that.

Taxol 100

Good job on finding all the conformations! Nice little paragraph on hyperstable Olefins!

NMR 100

Good explanation! However, the difference in olefin proton shift is more likely to be due to different conformations.

Very good section, though!

Epoxide 100

Very good.

NMR 100

good section.

However, "mostly in the range of ±4.7 ppm" is somewhat unscientific.

You're are mixing rough quantifications ("mostly" and "in the range of", which is sort of the same, isn't it, but not quite?) and an exact number with decimal. The +- sign indicates that you either built an average or that you took the maximum difference - both contradict "mostly in the range of". Please try to be more precise here.

Rotations 85

Good effort on all the literature findings. However, the enantionmers for tetrahydronaphthalene should have the same rotational value, just with different signs. Compare your methylstyrene results. Usually, you don't need to calculate the second structure. If you still want to do it, try to use Gaussian's "invert" function to get the exact opposite structure. Else, the values will differ.

Which brings me to the next point, at least one of the literature values must be wrong. Don't try to fit your calculations around the findings. You should rather state that there's differing literature and that it can't be trusted. There'll be any number of reasons for that and you already listed most of them. Impurities or racemic mixtures might be two more. You never know how precise the PhD student worked who actually did the measurements.

TS 100

Your numbers are in very good agreement.

QTAIM and NCI 100

Very good!

You've got a very nice way of writing. You give enough details for the reader to follow your train of thoughts, make references where necessary and explain the important/interesting with just the right amount of discussion. Keep going!