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2
votes
1answer
45 views

How to calculate the frequency of cyclohexane conformational interconversion?

My book mentioned that the energy barrier for cyclohexane to reach the half-chair conformation is 50.6 $\text{kJ mol}^{-1}$. It says that from this value, it was calculated that cyclohexane undergoes ...
7
votes
1answer
165 views

Covalent bond deformation

When do covalent bonds of a molecule $M$ extend or compress while no bonds in $M$ are broken? I can conceive of some possibilities but I don't know how common they are: Temperature changes ...
-1
votes
1answer
104 views

Which is most stable conformation of optically inactive Butane–2,3–diol?

The most stable conformation of optically inactive Butane–2,3–diol is: (A) (B) (C) (D) I choose C as the correct answer but, in the answer key it given to be B. C is the staggered form and the ...
0
votes
1answer
309 views

Solvation effect on cyclohexane

I ran molecular dynamics simulation with a molecule of methylcyclohexane soaked into a water box. On the other hand I ran Monte Carlo with the molecule alone (no soaking). I performed this for the ...
0
votes
1answer
146 views

Methylcyclohexane chair conformers

I am trying to create the molecule of the methylcyclohexane in the equatorial and axial conformers. I read in this site about the chair conformation. My molecule looks like the following picture ...
1
vote
1answer
92 views

Percentage of a conformer in vacuum

I just started with Molecular dynamics simulations. My background is computer science but I'm learning about scientific computing and thus my jump into MD. Having said that, I was asked to calculate ...
3
votes
2answers
1k views

Which conformer of Beta D-glucose is more stable

I drew the two chair conformers of Beta D-glucose: Which one is more stable? I think it's the one with all of the OH groups in the equatorial position because of less steric hindrance, but I also ...
7
votes
1answer
129 views

Rotation energy barrier for carboxypyrazolate

In this molecule, which is 3,5-dimethyl-4-carboxypyrazolate (unless I got it wrong): I do not think there is free rotation around the bond indicated in red, because one can write a resonnance ...
6
votes
1answer
444 views

Effect of periodic acid on cyclohexane derivatives

Periodic acid (per-iodic acid, $\ce{HIO4}$ ) cleaves vicinal diols(to carbonyls) via a cyclic intermediate. Due to the cyclic intermediate, it needs a syn configuration for the $\ce{-OH}$ groups for ...