Talk:Mod:RUNAOns1

Overall, you did show good insights in some places, but the submission was rushed. I'm aware that you lost 1 day due to an interview, but you'll need to improve your time management in the following modules.

Q1

Computational chemists prefer to see kcal/mol.
For torsion energy, you should have looked at the dihedral angles.
Correct energies for 1, 2, 3 and 4.
"Molecular mechanics tells chemists the most thermodynamic product." should be " Molecular mechanics tells chemists the most thermodynamically stable product."
"It's transition state is more stabilised" should be " Its transition state is more stabilised".
" Again, this information does not confirm the experimental major product." Good insight!
If you go back to the diene 2 and look at the bond angles, you'll know the selectivity of the hydrogenation.

Q2

" carbony group"
" These are atropisomers, the rotation around a single bond is large enough" there's a barrier in there somewhare.
"electrophiic additions"
"This reactivity is expected when considering the rehybridisation required (sp2 to sp2) in such a reaction and the diasterous consequence this would have on angle strain."
I think you need to put in a lot more analysis and explanation for the hyperstable alkenes here.

Q3

Good analysis of the MOs and the selectivity.
You should have used DFT to optimise the structures of 7 an 7'. Without that, your frequencies are significantly off.
" the arguement put forward"
" structure 8"
You did look at the bond lengths, although the difference was small.
No link to Dspace! This was later included.

Q4

Jmol of anomer b missing.

Mini project

Defined question.
" it has the smalles deviation from literature"
Again, no Dspace link. I had to ask you to login to SCAN to check the data a week after submission. The penanlty was 5%.
You didn't correct the NMR of carbons next to a heavy atom as instructed in the wiki page.
How did you determine which structure fits better? Based on the total difference? It's actually the wrong approach. You should have focus on the carbons whose chemicals shifts are likely to be different for the two structures.
"a varity of equipement"