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Molecular mechanics of organic halides. V. Conformational equilibria in solution
Author(s) -
Meyer A. Y.
Publication year - 1981
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/jcc.540020405
Subject(s) - solvation , intramolecular force , dipole , bond dipole moment , chemistry , quadrupole , force field (fiction) , moment (physics) , computational chemistry , partial charge , computation , dielectric , space (punctuation) , thermodynamics , molecule , classical mechanics , atomic physics , quantum mechanics , transition dipole moment , physics , organic chemistry , mathematics , algorithm , linguistics , philosophy
With a view of using data on solutions and liquids for parameter fitting in molecular mechanical force fields, Abraham's theory of solvation is incorporated in the force field procedure. Geometries and bond moments are estimated internally, partial account being taken of bond–bond induction, and used to calculate the intramolecular electrostatic energy, dipole moment, and the dipole and quadrupole terms in the solvation energy. Three dielectric constants are used, one for the solute in the vapor, one for the solution, and one for the intramolecular space through which dipole–dipole interactions take place. Examples are given, including such where computation differs with measurement, to illustrate the performance of the scheme.