Talk:Mod:kl88123
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Cyclopentadiene
Your numerical results look fine, but your discussion of these results is very thin, in fact non existent. There are no coordinates you have provided that I can load to inspect your results.
Taxol
somer 9 and 10 cannot ring flip due to the strong C=C bond adjacent to bridge head. That is not the reason why the carbonyl cannot flip. It is the inability to achieve correct angles in the carbonyl in the ring.
Your carbonyl pointing down is a boat, a high energy form. Two chairs are possible. Did you check them both for both isomers?
NMR
We can use Avogadro to compute the 1H and 13C NMR ? No, you use Gaussian to do this!
Your 3D structure of 18 has no sulfur? The results are much better presented in the form of errors for each peak, perhaps as a bar chart, rather than pure absolute shifts. It is difficult to see any statistics emerging in your way.
Epoxides
configuration of the trans and cis are optimized and a total energy is calculated. ? But you are given an alkene with one or the other, and you do not have to calculate both therefore.
You report the methyl group shifts as THREE separate peaks. You have not realised that since the methyl group can rotate, you have to average these values. The results agrees very well. Actually, they do not particularly well. You need to use statistics to make claims like this. Did you look at any couplings?
You quote a single value for the lit rotation. In fact there are many, and so you should quote a range rather than a single value.
We can also use ECD and VCD to characterise. Actually, no! And the reason is there is no literature. You should decide whether to use a technique only if its useful to you (and in this case neither is). The results are shown below. So what is your conclusion? It should take the form of eg the (R,S) enantiomer has a -ve rotation, and then wait to verify or disprove this. You do not quote the (R/S) values and so the result is not very useful.
X-Ray
There are three anomeric centres in the Shi molecule, and you should discuss all three. The distant between the two tertiary butyl group is very similar to 2 x VDW of C This is a very vague statement. Be quantitative.
Overall, lack of much discussion, and lack perhaps of understanding why you calculating some of the properties.
No discussion of any of the other parts of this experiment.