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

Ekaterina L. Ratkova, Maxim V. Fedorov

Research output: Contribution to journalArticlepeer-review

14 Citations (Scopus)

Abstract

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 similar to 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. (C) 2011 American Institute of Physics. [[doi:10.1063/1.3672094]

Original languageEnglish
Article number244109
Pages (from-to)-
Number of pages5
JournalJournal of Chemical Physics
Volume135
Issue number24
DOIs
Publication statusPublished - 28 Dec 2011

Keywords

  • molecular polarizability
  • partial molar volume
  • water
  • TIC - Bionanotechnology

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