Transmission of substituent effects. Generalization of the ellipsoidal cavity field effect model

Journal Article · Tue Nov 23 23:00:00 EST 1976 · J. Am. Chem. Soc.; (United States)

DOI:https://doi.org/10.1021/ja00440a009· OSTI ID:7126388

Ehrenson, S

The ellipsoidal cavity field effect model of Westheimer and Kirkwood for transmission of polar substituent effects is extended to remove the constraint of interacting site-focus coincidence. This allows more rational specification of the geometry of the cavity, and hence of the effective dielectric, based upon physically realistic intermolecular (solute-solvent) distances. Significant improvements in the power of the model are noted upon application to several experimentally studied systems, both in terms of the quality of relative reactivity predictions and in internal self-consistency.

• Research Organization: Brookhaven National Lab., Upton, NY
• OSTI ID: 7126388
• Journal Information: J. Am. Chem. Soc.; (United States), Journal Name: J. Am. Chem. Soc.; (United States) Vol. 98:24; ISSN JACSA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400301* -- Organic Chemistry-- Chemical & Physicochemical Properties-- (-1987)
CAVITIES
DIELECTRIC PROPERTIES
ELECTRICAL PROPERTIES
FIELD THEORIES
INTERMOLECULAR FORCES
MATHEMATICAL MODELS
PHYSICAL PROPERTIES