Theoretical ξr of a molecule from the absolute configuration

1
0
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

Science Advisor
Gold Member
1,474
811
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

Science Advisor
6,007
746
In the optical range this is possible in some approximation. Look up Gladstone - Dale relation.
 

Want to reply to this thread?

"Theoretical ξr of a molecule from the absolute configuration" You must log in or register to reply here.

Related Threads for: Theoretical ξr of a molecule from the absolute configuration

Replies
4
Views
5K
Replies
4
Views
4K
Replies
2
Views
2K
Replies
2
Views
5K
Replies
9
Views
741
  • Posted
Replies
2
Views
694
  • Posted
Replies
1
Views
5K

Physics Forums Values

We Value Quality
• Topics based on mainstream science
• Proper English grammar and spelling
We Value Civility
• Positive and compassionate attitudes
• Patience while debating
We Value Productivity
• Disciplined to remain on-topic
• Recognition of own weaknesses
• Solo and co-op problem solving

Hot Threads

Top