Artículos de revistas
New Developments in the Conth" Representation of Solvent Effects
Fecha
1991-01-02Registro en:
The Journal of Physical Chemistry, Vol. 95, No. 13, 1991
0022-3654
Autor
Morales Lagos, D.
Gómez Jeria, Juan
Institución
Resumen
New developments in the continuum representation of solvent effects are presented. General expressions for the Helmholtz
free energy of an arbitrary discrete charge distribution placed in spherical and spheroidal (oblate and prolate) cavities and
surrounded by multiple dielectric layers are derived. The solutesolvent interaction energy is accounted for by using the
multipole expansion. This dielectric partition permits the modeling of nonlinear dielectric effects (NLDE). These results
are incorporated into quantum mechanical formalisms at the CND0/2 level, giving origin to prolate spheroidal (PS) generalized
Born formula (GBF), PS modified GBF, and PS self-consistent multilayered reaction field with overlap schemes. Some
of these schemes incorporate nonsphericity, NLDE, or both. The Miertus and Kysel parametrization of the soluttsolvent
interaction is generalized. The electrostatic contributions to some selected thermodynamic properties are presented. The
integrative value of this work is shown through the recuperation of the spherical cases and of some expressions presented
by Abe and Abrahams.