Comments

Very nice introduction. Good use of references.

Cyclopentadiene (0.20) 100%

When comparing energy values, it's always easier to read when you put them in a table - as opposed to in the text body.

For the dihydro derivatives: Why do you highlight the stretching, when the majority of the difference in total energy is contributed by the difference in bending energy (4.4 kcal/mol)?

This would also much better explain the strain in the system that you mentioned in your report.

The stretching is almost neglible in comparison. Plus, you talk about the difference in bond lengths - but you don't give any values?

Taxol (0.25) 101%

"(if the molecule is arranged such that the upwards pointing carbonyl is at the front, the cyclohexane ring appears on the left-side of the carbonyl)"

This is confusing because you describe one thing but show another in your schemes , just leave it out.

Nice referencing to table and figure numbers!

Again, put the values for the different molecules in tables. Even if it is a very small 2x2 table, it'll make things much easier to compare.

Very good part about Bredt/anti-Bredt.

"the results obtained will be compared to literature "

=> "the results obtained were compared to literature"

reports should always be written in the past tense.

Why did you use UB3LYP/6-31G(d,p) instead of the restricted version given in the wiki?

If there's a reason for this that can be a valid thing to do, but you need to give the reason.

"Note that atom labels are, again, those shown in Figure 22" Don't put this in the main text, put it into the table description.

1HNMR: good one for pointing out the vinylic proton! But "of interest" is a bit weak - what are possible reasons for the deviance?

The proton is highly susceptible to changes in conformation, and a different molecule conformation (other than chair that is) will give much closer resemblance to the literature. That's very mean, I know. ;)

When you're attributing shifts use phrases like "likely be attributed to", especially when it's not your own work. Be vary of stating absolutes.

Using Standard NMR techniques you usually can't see quaternary carbons! The one bonding to the two Sulphur atoms is quaternary and whether or nt it can be seen in CNMR is something to determine using different NMR techniques.

Good part on the C-S correction factor.

Nice extra work on IR spectra. Again, please tabulate data or overlay the spectra for better comparison. Also,i f you put in all this extra work, do take the time to highlight one or two more prominent peaks.

Your reader judges you not (only) on the data you give, but mainly on your discussion.

If the reader sees a good-to-read discussion they'll likely go back and have a look at the data. If they just encounter a block of data in the text and a very generall description they'll likely just skip over that section alltogether.

This is very good work. I just want to help you make it even better next time!

So, you could for example elaborate on whether the error of 200cm-1 is something that applies to all signals? Is this an error for one signal or a shift for all signals?

The shifts could partially explained by the difference in solvent - you need to write that out. Don't leave it to the reader to figure out!

And what is the point of the thermochemical data? You say it could be used for comparison. So, why don't you compare it? And discuss your findings?

Again that is good work, but people will only judge it by the discussion because in the discussion you can show that understand everything and that you used a specific method for a reason. The reader will always know if you use a method to explain something of interest - as opposed to just increasing your byte count/filling up your page! ;)

Epoxide (0.05) 102%

Shi:

good, but you should have labelled the anomeric centres in fig 24 (i.e. write A,B,C to the respective carbons). That way one can see at one glance which atom you're talking about.

"The anomeric centre designated B is interesting"

Again, why don't you discuss this interesting fact in more detail? Why is B different from A and C?

Jacobsen:

"it is clear that a greater steric interaction would be expected in this structure than for that considered previously. "

Is it greater or just opposite?

Good work on the "square-based pyramidal arrangement."

So, you describe the two catalysts in some detail? How do you think your findings explain what you're discussing further on - the enantionmeric excesses?

NMR (0.05) 102%

Enantionmers don't have different NMRs, the chemical enviroment is identical.

Any difference is likely to stem from a difference in geometry optimisation. (See gaussview invert structure).

Optical Rotation and TS (0.35) 102%

Again, please put your data into tables for better comparison of calculated vs exp. data.

Also, you don't discuss the reliablity of the experimental OR method for alpha <100° or >100°. (Basically not very reliable for alpha < 100° - check the wiki.)

Very nice work on describing the transition states in more detail.

" Using this, the ratio of the concentrations of the two enantiomers, K, can be calculated using the equation"

Give the equation for k = ???/???

"converged on structures which were not global minima " yes, or it could be kinetic effects (solvent interaction e.g.) in the experiments that any computation simply wouldn't take into account. I think this was discussed quite in-depth.

"Given the large difference observed in these bond lengths (0.37936 Å), it is evident that the bonds are being formed in an asynchronous manner - this is an interesting feature of the transition states."

Cool, so what does this mean? :) How does it compare to other systems? Is the asynchronous nature unique to this system?

Jacobsen: k,ee => data => table => please!

"such as solvent effects" ah, here we go :)

"whilst there is a large difference in enantiomeric excess value (155.9 %),"

that's confusing, rather use the difference in "percentage points" if you must!

81,9%-32% ~= 50%

It's also worth pointing out (again?) that the enationmeric excess is in agreement with the experimental data (i.e. you can show that it's the right enantionmer).

QTAIM, NCI and new compound(0.10) 100%

"significant mildly attractive"

I know what you mean, but it sounds strange maybe you could say "significant extent of the attractive interaction" or sth along those lines

Good effort on comparing the different TS's!

QTAIM: nice! Good have done with a bit more of introduction regarding the colours instead of the method used and filetypes chosen.

new candidate: good! Nice discussion!

General comments

You need to trim your report a bit, some sections are tough to read.

You give a lot of information, which is good, but the text you give needs to be more in-depth with your discussion. Highlight the important findings a bit more, even if they're obvious. Also, be more critical about your findings. Explain what something means and put it into perspective

To me it seems like your report could have done with another read through and clearing-up. For future reports/papers/theses: You should make it a habit to go through your text again and try to make it as easy as possible for your readers to read. Generally, if it's too much of a bother to double-check it, your readers will probably think the same. ;)

Also your representation of data (tables!!) could do with some refinement!

Altogether very good report. I'm afaid I can't give more than 100%, though.