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Journal of Chemical Physics / Volume 135 / Issue 24 / ARTICLES / Theoretical Methods and Algorithms

J. Chem. Phys. 135, 244109 (2011); http://dx.doi.org/10.1063/1.3672094 (5 pages)

On a relationship between molecular polarizability and partial molar volume in water

Ekaterina L. Ratkova1 and Maxim V. Fedorov1,2

1The Max Planck Institute for Mathematics in Sciences, Inselstrasse 22, Leipzig 04103, Germany
2Department of Physics, Scottish Universities Physics Alliance (SUPA), Strathclyde University, John Anderson Building, 107 Rottenrow East, Glasgow G4 0NG, United Kingdom

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(Received 29 July 2011; accepted 5 December 2011; published online 30 December 2011)

We reveal a universal relationship between molecular polarizability (a single-molecule property) and partial molar volume in water that is an ensemble property characterizing solute-solvent systems. Since both of these quantities are of the key importance to describe solvation behavior of dissolved molecular species in aqueous solutions, the obtained relationship should have a high impact in chemistry, pharmaceutical, and life sciences as well as in environments. We demonstrated that the obtained relationship between the partial molar volume in water and the molecular polarizability has in general a non-homogeneous character. We performed a detailed analysis of this relationship on a set of ∼200 organic molecules from various chemical classes and revealed its fine well-organized structure. We found that this structure strongly depends on the chemical nature of the solutes and can be rationalized in terms of specific solute-solvent interactions. Efficiency and universality of the proposed approach was demonstrated on an external test set containing several dozens of polyfunctional and druglike molecules.

© 2011 American Institute of Physics

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KEYWORDS and PACS

Keywords

density, organic compounds, polarisability, solvation, solvent effects, water

PACS

  • 33.15.Kr

    Electric and magnetic moments (and derivatives), polarizability, and magnetic susceptibility

  • 31.70.Dk

    Environmental and solvent effects

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3672094

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

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