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Assign the configurations of the stereo centres in (-)-menthol and (+)-neomenthol?

I have to assign R or S to the chiral centres in (-)-Menthol and (+)-Neomenthol. The results I got are shown below in the picture. However, when I looked on wikipedia to check my answers they ...
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1answer
43 views

Conformational analysis determining forces

So the determining forces in the conformational analysis (what will be the more stable state and what will be the more excited state) according to my textbook are: Steric interaction Electron ...
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1answer
80 views

IBrF2 - van der Waals repulsions - and number of unique bond angles

I understand that the molecule $\ce{IBrF2}$ is T-shaped, with three ligand atoms and two non-bonding pairs. However, how many unique bond angles can this molecule exhibit? My professor argues for ...
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1answer
60 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 ...
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1answer
210 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 ...
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1answer
168 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 ...
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1answer
468 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 ...
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180 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 ...
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1answer
131 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 ...
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3answers
2k 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
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1answer
134 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
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1answer
504 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 ...