Comments

Cyclopentadiene

Good results, lacking in discussion.

Structure of dimer 4 has the double bond in the wrong place.

You could have gone into more detail, starting with absolutely basic things like exo/endo.

It's good that you have included pictures of the molecules.

You only referenced to the total energies, pretty much leaving out all the other data you included. You do mention the angles, but don't really go into that.

Did you arbitrarily place angles into the molecules? Are those dihedrals? Explain in the discussion what you did there.

Also, very difficult to get an good angle from a hydrogen atom, because they move around a whole lot more than the heavier carbons. Angle bending contribution would be best shown using dihedrals or neighbouring bond angles, for example be C-C-C angles near the bridge.

You throw two tasks together. Separation between the two problems (exo/endo and hydrogenation) would have made it much easier to understand and you could have written a whole lot more.

Always put yourself in the place of someone who reads your text for the first time. They won't understand how you arrived at the conclusion of a kinetic control.

Taxol

You only found one conformation for each isomer. Each molecule has different conformations, though. The hexane ring e.g. can have different can be chair or twist-boat.

From the script: "Pay particular attention to the conformation of the resulting optimised structure, to see if any aspect of this structure could be improved by further minimisations (preceeded if necessary by a manual edit of the structure to move atoms into more correct orientations)."

You have two energy values, but you need to critical about them. If you find out the lowest-energy conformation for each isomer, your results might change completely.

"We can infer from the results that isomer 9 is more stable than isomer 10, whereas Van Der Waals energy is the largest contributor, therefore resulting two different stereochemistry of carbonyl addition of these two isomers. " You need to break your sentences down. Only adress one idea at a time. :)

You're not showing any bond angles there. You need to pick neighbouring atoms C-C-C.

NMR

Would be nice to have a bit of a story here. Why do you choose this molecule? Energetically favourable?

Nice use of titles for the tables. However, why do you include table 3? You never talk about it in the text

Something went wrong with the figures 1 and 3. Did you want to show spectra? The attribution works, but then you need to explain what is "Y" and "Degeneray". Alternatively leave it out completely.

"13C NMR (75 MHz, C6D6) ppm 211.49, 148.72, 120.90, 74.61, 60.53, 51.30, 50.94, 45.53, 43.28, 40.82, 38.73, 36.78, 35.47, 30.84.30.00, 25.56, 25.35, 22.21, 21.39

Literature 13C NMR data for molecule 17"

These two belong together? Put them into a table.

"It is noted that these simulated NMR spectra, with a reasonable range of error, are fairly similar to those in the literature. "

How do you arrive at that conclusion?

All you do in this chapter is present a lot of data but you don't discuss it at all.

For example you are using table 4. Say a) why do you included the table. b) What you can see in the table? c) What does this data tell us? d)Put a, b and c) into context.

Epoxide

"which are 146, 140.6, 143 and 144.2 pm respectively, all different from the normal C=O bond length(143 pm). "

I'd assume so, they are single bonds, not double bonds like C=O.

"This shortening of bonds is due to the elongation of the bonds in the molecule" This is too vague, you have to put this into context, give the atom number.

"The lone pair on the oxygen donates its electron to the C-O bond results in the strengthening of that bond and the weakening of the neighbour C-O bond." Again, give the atom number or at least describe which oxygen you're talking about.

Your completely not explaining the structure of the Jacobsen catalyst.

NMR

Again same problem as above. You need to describe the data (NMR spectra) you put into the text. The formatting is all over the place.

Rotations

"Literature Values for Optical Properties " Sort by molecule rather than by method. Missing discussion.

You say ECD not very helpful. Why post all the data?

TS

"And the value of the free energy is relatively large therefore the enantiomers are very stable." No, the transition state is more stable.

QTAIM and NCI

Discussion?

Suggestion

More discussion. More references - you have the chance to use DOIs so that whoever reads your text can also have a look at your data and verify your findings. Please format your text.