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Talk:Mod:bigbang007

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Comments

Overall - 77%

Cyclopentadiene 7/8

Good intro. Nice figures and correct values. Why is the angle bending energy such a big difference? Looking into the angles and their deviation from ideality should be included.


Taxol 7/12

Why is 10 more stable? What are the favourable/unfavourable interactions? Why is the bridgehead olefin more stable? You've pointed out the correct things, but gone into no real depth as to why these things are occuring.


Spectroscopy 18/25

Why did you choose 17? 'Use what you've learnt previously'... Pick the lowest energy from you simulations above! Didn't you find the carbonyl down was more stable? You should have put the NMR data into tables! This would have allowed a direct and easy comparison between experimental and lit values. Good you plotted the differences. What about error bars to see the statistical significance of the differences? Would have given much more value to a graph like this. Otherwise use a bar chart to plot differences only. You haven't pointed out the large deviation from one atom in the 13C NMR! All points are good comparatively except one - why this one in particular? Have a look in to heavy atoms and NMR.

Epoxide

NMR 5/5

Good!

Crystal structure 5/5

Great! Really nice figures and good points.


Absolute Configuration 32/35

TS

Good! An introduction to what you've done for all of the abs config sections would have been good to explain what you've done and why.

ORP

Good.

ECD/VCD

Good. Didn't have to do this but it's good you state the reasons why.


QTAIM, NCI, Suggestion 3/10

NCI, QTAIM - no discussion of what you can see going on for either of these really :( Suggestion - good, but it's very hard to epoxidise a a tetra subs alkene! And you were told ORP > +/- 500!