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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 76, 1992 - Issue 3
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Original Articles

Quantitative determination of the total local polarity (charge separation) in molecules

Tore Brinck Department of Chemistry, University of New Orleans, New Orleans, Louisiana, 70148, USA
,
Jane S. Murray Department of Chemistry, University of New Orleans, New Orleans, Louisiana, 70148, USA
&
Peter Politzer Department of Chemistry, University of New Orleans, New Orleans, Louisiana, 70148, USA
Pages 609-617 | Received 03 Jan 1992, Accepted 06 Jan 1992, Published online: 23 Aug 2006
 
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Abstract

We introduce a polarity index Π that is proposed as a measure of the charge separation in a molecule. Π can be viewed as the average deviation of the electrostatic potential on the surface of the molecule. It permits a quantitative assessment of total local polarity, even in a molecule that has zero dipole moment. In support of our formulation of Π, we show that it is related to an empirical polarity-polarizability parameter and also to the dielectric constant.

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