ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
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.
Additional Material:
6 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540050108