A theoretical model of solvation in continuum anisotropic dielectrics
- 1 May 1995
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 102 (17) , 6837-6845
- https://doi.org/10.1063/1.469120
Abstract
A new formulation of the polarizable continuum method (PCM) is presented to describe the electrostaticinteraction between molecular solutes and anisotropic media (e.g., liquid crystals, crystalline matrices). The main features of the PCM (ab initio treatment of solute, cavity of arbitrary shape, dielectricreaction described with apparent charges) are maintained, though in this case polarization charges are present both on the cavity surface and in the bulk of the dielectric. A simplified method, saving about half of the computational time, is also presented.Keywords
This publication has 55 references indexed in Scilit:
- Microscopic medium effects on a chemical reaction. A theoretical study of decarboxylation catalyzed by cyclodextrins as an enzyme modelJournal of the American Chemical Society, 1993
- Multiple contributions to potentials of mean torque for solutes dissolved in liquid crystal solvents. A comparison of the orientational ordering of anthracene and anthraquinone as solutes in nematic solventsLiquid Crystals, 1991
- The inclusion of electrostatic and dispersion interactions into potentials of mean torque for solutes dissolved in uniaxial liquid crystal solventsLiquid Crystals, 1991
- Theoretical determination of the gibbs energy of solution and transfer between immiscible solvents, with comments on the dynamics of phase transferThermochimica Acta, 1990
- Ab initio self‐consistent field and potential‐dependent partial equalization of orbital electronegativity calculations of hydration properties of N‐acetyl‐N′‐methyl‐alanineamideBiopolymers, 1990
- Calculations on ionic solvation—V The calculation of partition coefficients of ionsJournal of Inorganic and Nuclear Chemistry, 1981
- An interpretation of a general scale of solvent polarities. A simplified reaction field theory modificationThe Journal of Physical Chemistry, 1979
- Calculation of the interaction energy of one molecule with its whole surrounding. I. Method and application to pure nonpolar compoundsThe Journal of Physical Chemistry, 1972
- Electric Moments of Molecules in LiquidsJournal of the American Chemical Society, 1936
- Volumen und Hydratationswärme der IonenThe European Physical Journal A, 1920