Theoretical ξr of a molecule from the absolute configuration

[Jordan M]

I am wondering if anybody knows how to calculate the theoretical relative permittivity of a molecule (1) using the theoretical configuration and values that are easily accessible (2). I am also wondering what the technique would be. In my pharmaceutical reaction class and also O-chem 2 we have been using a variety of organic solvents but they only provide the dielectric constant for solvents, which is the relative permittivity (ξr= ξ/ξο). We are then tasked normally experimentally determining an appropriate solvent based on inductive effects or charge variance with at "matching" the polarity to the ξr value. The trick is to find a solvent that has a ξr that is not too far (+) (-) from our compound in question, as this could cause the solute to interact in a reaction with the solvent. Is there a way to calculate if a molecule will dissolve perfectly in a solvent. Perfectly = [ξr][/1] = ~ [ξr][/2]

Would the permeability or magnetic susceptibility play a role in these calculations?(1)any molecule but specifically looking for answers related to organic molecules, and more specifically looking for examples based off absolute configuration and if optical rotation would play any role)

(2) Values that do not have to be individually experimented to determine.

 

[TeethWhitener]

Claudius-Mossotti will get you from permittivity to molecular polarizability, which may or may not be easier to look up for a given species. Most ab initio programs will calculate polarizability. There’s no quick and dirty way I know of to calculate an accurate value for permittivity without doing an experiment.

 

[DrDu]

In the optical range this is possible in some approximation. Look up Gladstone - Dale relation.