Solvent dielectric attenuation of substituent effects. Dependence on boundary representation in prolate spheroidal cavity models

Journal Article · Sat Dec 31 23:00:00 EST 1983 · J. Comput. Chem.; (United States)

DOI:https://doi.org/10.1002/jcc.540050108· OSTI ID:6013412

Ehrenson, S

Extension of the in homogeneous 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 property location of the interacting sites and magnitude of substituent dipole moments are comparably important to the quality of theoretical prediction. 11 references, 3 figures, 1 table.

• Research Organization: Brookhaven National Lab., Upton, NY
• OSTI ID: 6013412
• Journal Information: J. Comput. Chem.; (United States), Journal Name: J. Comput. Chem.; (United States) Vol. 5:1; ISSN JCCHD
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
400301 -- Organic Chemistry-- Chemical & Physicochemical Properties-- (-1987)
DIELECTRIC PROPERTIES
ELECTRICAL PROPERTIES
MATHEMATICAL MODELS
PHYSICAL PROPERTIES
SOLVENTS