INFLUENCE OF A LIQUID-LIQUID PHASE-BOUNDARY ON THE ENERGETICS OF A MOLECULAR SOLUTE

被引：20

作者：

BONACCORSI, R

OJALVO, E

PALLA, P

TOMASI, J

机构：

[1] UNIV PISA,DIPARTIMENTO CHIM & CHIM IND,I-56100 PISA,ITALY

[2] UNIV EXTREMADURA,DEPT QUIM FIS,E-06071 BADAJOZ,SPAIN

来源：

CHEMICAL PHYSICS | 1990年 / 143卷 / 02期

关键词：

D O I：

10.1016/0301-0104(90)89102-V

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

An ab initio method for the evaluation of free energy solvation changes near the interface of a solvent system composed of two immiscible liquids is illustrated with the examples of C2H5OH and C2H5NH2 at the boundary of the water-benzene phase separation. The results are expressed in the form of a solvation free energy hypersurface (four dimensions) which unifies information about the preferred orientations of the solute near the surface with information about the energetics of the phase transfer. © 1990.

引用

页码：245 / 252

页数：8

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[2]

ALAGONA G, 1990, J MOL STRUC-THEOCHEM, V204, P253

[3]

ALAGONA G, 1986, J MOL STRUC-THEOCHEM, V137, P263

[4] STANDARD THERMODYNAMICS OF TRANSFER - USES AND MISUSES [J].