Comments

Cyclopentadiene (0.20)

Good intro.

"The Exo product is lower in energy, and is the thermodynamic product. Ie, height of the transition state barrier is not a determining factor in its formation."

punctuation...

"Dimer 1 energies"

Try to label your tables and graphs with exo and endo, in addition to just dimer 1/2.

"and closer to the desired 109.5 of sp3, so is less unstable"

minor typo

good explanation

Taxol (0.25)

Good explanation of atropisomerism

"It is fairly deshielded due to the anisotropy of double bonds[CITATION NEEDED]-"

Yes, a simple model explains that. The electron density is in the pi orbitals, which are further away than the sigma orbitals, and additionally the electron density for pi-bonds is located between two atoms - rather than located on the atoms themselves. Therefore an "sp2 proton" has less electron density than an "sp3 proton". Draw it out to get a better understanding.

"However, the match with literature (1.38, the most deshielded value for methyl proton sets in literature) is poor. the remaining two sets of methyl proton shifts are in somewhat acceptable agreement with literature"

Yeah, it's mainly conformation that's to blame.

"Calculated values are in very good agreement to literature values." Calculated values are in very good agreement WITH literature values.

"Another factor which will provide different results is the solvent choice." That's correct.

Another big effect is the specific solvent interaction. Choosing a solvent in your calculation is an approximation that doesn't take solvent-molecule into account - e.g. how proton-oxygen interaction changes the electronic properties of your molecule.

"Carbon 11 is bonded to an oxygen atom, so gibes the largest chemical shift. This value is around 10ppm lower than the reported value for the shift. Once again, these discrepancies can be blamed on use of different solvent in the simulation, incorrect basis set approximation and sensitivity in geometry."

Actually no - you're trying to make your life too easy by giving a number of reasons without discussing them in some more detail. The deviation here is actually easy to explain - that's due to the "heavy" atom effect not being taken in to account.

Along the same line, you completely ignored the info given in the toolbox: https://wiki.ch.ic.ac.uk/wiki/index.php?title=Mod:toolbox#Analyzing_the_NMR_Chemical_Shift_calculation.5B5.5D.2C.5B6.5D

"From the simulated 1H NMRs above, it seems that 1H NMRs are most sensitive to changes in chemical shifts since the calculated differences vary dramatically from literature values."

dramatically is a very unscientific term.

"Literature values could not be found for twist boat conformation. However, given that the energies between this twist boat and the chair for isomer 18 are very close in energy, I would expect.."

No use of personal pronouns please ("I").

"This supports the idea that they are fluctional in ambient conditions, and we are expected to observe both at equilibrium. " That's a very good discussion. Nicely done!

"Since this isomer has two conformers which are readily fluctuating, the reported literature values for this isomer may contain peaks which are undefined as a result of an overlap of two NMRs, for each conformer. "

To be nit-picking here, the resulting NMR would not exactly be an overlap of two spectra - because the conformers would not in actuality exist. The spectra would rather be the result of a molecule that undergoes constant conformational change between two theoretical extremes, i.e. two fixed conformational structures.

That is pretty the same that you said, yes - with an important difference: An "overlap of two spectra" is something that is okay to say when talking in a discussion because everyone will know what you mean. But for a report you need to pay a bit more attention to describing things in an exact manner.

Epoxide (0.05)

Nice graphics.

Good explanation on the Shi catalyst.

For the Jacobsen you could have gone into a bit more detail e.g. in how you know that there is repulsive force between the tertiary butyl groups.

Otherwise good section.

NMR (0.05)

good.

Optical Rotation and TS (0.35)

OR: Please tabulate the data you find for OR. It's difficult to compare the different values reading them from the text. The value of "7.54%" is not very meaningful, especially if you find that by modelling the molecule twice you introduce an error of ~1%. Try using absolute differences instead.

A quick search by reaxys showed that the reported ORs lie between 90° and 140°, so the literature you use is just one among many and it might be sheer coincidence that thee values agree reasonably well.

You also could have discussed the exactness of the calculation in a bit more detail, i.e. values of alpha below/above 100° (see Toolbox)

Overall a bit more discussion on the optical rotation would have been nice. You put a lot of effort into this, but the discussion doesn't always reflect this, I'm afraid.

Transition state: again please tabulate your data.

And it's good that you mention the formulas you used, but it's really difficult to read them. Try putting them into a text box or at least into a separate line.

QTAIM and NCI (0.10)

Very good.

final note

Try to write more scientifically. Do not use personal pronouns ("I") or words that are not emotionally neutral - such as "dramatically", "extremely" etc. What you define as "extreme" vs what someone else defines as "extreme" might be a difference like day and night. In the end, the definition of such words comes down to personal preference and/or personal experiences, and either is inappropriate in a scientific text and should be avoided.

You also have quite a few left-overs like "[INSERT DIAGRAM]" in your text. That doesn't really matter too much, but it does show you have not proof-read your text sufficiently.

Altogether it's a good report but you do need to work on certain details.