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Solvent dielectric attenuation of substituent effects. Dependence on boundary representation in prolate spheroidal cavity models
Author(s) -
Ehrenson S.
Publication year - 1984
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.540050108
Subject(s) - substituent , dipole , dielectric , electrostriction , chemistry , attenuation , computational chemistry , prolate spheroid , context (archaeology) , boundary value problem , molecular physics , physics , quantum mechanics , classical mechanics , organic chemistry , paleontology , piezoelectricity , acoustics , biology
Extension of the inhomogeneous continuum solvent model to prolate spheroidal cavity systems in the context of Kirkwood–Westheimer substituent‐reactivity theory is described. Reasonable effects attributable to electrical saturation and electrostriction, which are modeled by relatively simple spatial dielectric functions outside the solute–solvent boundary, may be demonstrated. It is also shown that choices of proper (i.e., nonaveraged) location of the interacting sites and magnitude of substituent dipole moments are comparably important to the quality of theoretical prediction.