Solvent dielectric attenuation of substituent effects. Dependence on boundary representation in prolate spheroidal cavity models
作者:
S. Ehrenson,
期刊:
Journal of Computational Chemistry
(WILEY Available online 1984)
卷期:
Volume 5,
issue 1
页码: 56-63
ISSN:0192-8651
年代: 1984
DOI:10.1002/jcc.540050108
出版商: John Wiley&Sons, Inc.
数据来源: WILEY
摘要:
AbstractExtension 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 predi
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