REPRESENTATION OF C-60 SOLUBILITIES IN TERMS OF COMPUTED MOLECULAR-SURFACE ELECTROSTATIC POTENTIALS AND AREAS

被引：30

作者：

MURRAY, JS

GAGARIN, SG

POLITZER, P

机构：

[1] Univ of New Orleans, New Orleans, LA

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1995年 / 99卷 / 32期

关键词：

D O I：

10.1021/j100032a005

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：

We show that the solubilities of C-60 in a variety of organic solvents can be represented analytically in terms of surface areas and statistically based quantities obtained from the electrostatic potentials calculated on the solvent molecular surfaces. This relationship, plus the surface potential computed for C-60 itself, confirms that solubility is promoted by large solvent molecules and by moderately attractive interactions that are relatively balanced between positive and negative regions on the solute and solvent molecular surfaces.

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页码：12081 / 12083

页数：3

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