Talk:Mod:lp0190 module1

Correct energies for 1, 2, 3 an 4.
You seem to have some understanding of the thermodynamic and kinetic products. But the explanation could have been clearer.
When comparing 3 and 4, a picture showing the bond angles in question would be great help. There're four bond angles in total involving the double bonds.

"an example of altropisomerism" should be "an example of atropisomerism"
Are the included Jmols from MM2 or MMFF4?
"lower in energy by 5.16 Kcal/mol" according to which method?
"Hyperstable alkenes": again, you seem to understand the concept, but struggled to explain it. The use of pictures certainly helped your cause. If you had included the energies of the two compounds in question, it would be even better.

You need to give the information on how the structure was optimised before the MO calculation.
Correct analysis of the HOMO and the interaction between the anti-double bond and the C-Cl anti-bonding orbital.
The original reference of previous computational study on this system (in the question) should have been cited.
You did not analyse the bond lengths which is also a very informative factor when discussing bond strength.

Your optimised structures are not yet the lowest energies for A, A', B, and B'.
A' and B' PM6 structures: no interaction between the OAc and the oxonium. You're expected to give an explanation here.
In fact, for PM6 A = C, B = D.
" The computational results can therefore be used to rationalise the diastereospecificity in glycosidation". What's the experimental diastereoselectivity for this reaction? Does the difference in energies between C and C', D and D' agree with that number?

No well defined question. Calculated data is bound to be different from experimental data. You can only compare different structures, or different methods of calculation and find which one fits better. You should have discussed this with us.
There seems to be a huge different for the IR O-H stretch. You mentioned that these are systematically higher than experimental data by 8%, but need to give a reference for that statement.
" optical rotation is much more sensible to conformations" should be " optical rotation is much more sensitive to conformations"
The optical rotation results is interesting as the sign of rotation is everything here. The absolute rotational power is very often wrong. We don't tend to use them as the diagnostic tool.