Talk:Mod:to1011 rea12

Comments

Cyclopentadiene data 96% discussion 100%

good introduction

Structures 2 and 4 have the double bond in the wrong position.

"This is contrary to the experimentally seen results" Well, try to be a bit more precise: this is not what one would expect at first glance.

"Looking further at the results it can be seen that the main reason that the exo dimer is more thermodynamically stable is because it has a lower torsion energy." If try to split your sentence into smaller units that will make your text easier to understand, a la:

"Looking further at the results it can be seen that the exo dimer is more thermodynamically stable. The main reason for that is its lower torsion energy (compared to endo...)."

In total, well thought out and well structured text.

Taxol

good intro.

Different conformations spotted, well done.

parent alkane

nice discussion on the bond angles + references

NMR data 100% dicussion 100% check structures

Quite some effort on the table, there.

Well done on picking the two most significant signals to make your point.

Yes, C13 can be somewhat less exciting. Many people consider 13C NMR more of a hazzle than a help (which you phrased in a much, much nicer way).

The carbon in question is quaternary. Usually quaternary carbons (experimental) can't be seen due to their low intensity. They just vanish in the noise.

Usually 13C is quoted "as seen". In the paper you referenced, no one attributed a carbon to the signal. So they're technically not wrong, just lazy.

Then again, can you vouchsafe that your computational method is correct for a carbon with two neighbouring sulphurs and also considers all solvent effects? ;)

I don't expect you to know all that, just some food for thought.

Epoxide 100 100

Good and concise intro.

NMR 100 100

The Isomers have similar chemical neighbourhoods, no need to calculate the NMR for both. Methyl protons need to be averaged (experimental signals averaged due to kT).

Rotations 100 100

Good discussion.