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Extension of MST/SCRF method to organic solvents: Ab initio and semiempirical parametrization for neutral solutes in CCl 4
Author(s) -
Luque F. J.,
Bachs M.,
Alemán C.,
Orozco Modesto
Publication year - 1996
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(199605)17:7<806::aid-jcc5>3.0.co;2-w
Subject(s) - mndo , parametrization (atmospheric modeling) , ab initio , solvation , van der waals force , computational chemistry , solvent effects , chemistry , monte carlo method , molecule , solvent , thermodynamics , organic chemistry , physics , quantum mechanics , mathematics , radiative transfer , statistics
The self‐consistent reaction field (SCRF) method proposed by Miertus, Scrocco, and Tomasi (MST) was extended to solutions of neutral solutes in CCl 4 . A detailed parametrization of the solute/solvent interface and of the “hardness” atomic parameters determining the van der Waals interactions was performed from comparison with experimental data and Monte Carlo simulations. The parametrization was carried out at both ab initio (6‐31G*) and semiempirical (MNDO, AM1, PM3) levels. The MST/SCRF optimized versions provide accurate estimates of the free energy of solvation in CCl 4 for the series of molecules studied. Furthermore, a precise description of the solvent effect on different chemical processes in CCl 4 solution supports the reliability of the parametrization. © 1996 by John Wiley & Sons, Inc.