RELATIONSHIPS OF CRITICAL CONSTANTS AND BOILING POINTS TO COMPUTED MOLECULAR-SURFACE PROPERTIES

被引：92

作者：

MURRAY, JS ^{[1
]}

LANE, P ^{[1
]}

BRINCK, T ^{[1
]}

PAULSEN, K ^{[1
]}

GRICE, ME ^{[1
]}

POLITZER, P ^{[1
]}

机构：

[1] UNIV NEW ORLEANS,DEPT CHEM,NEW ORLEANS,LA 70148

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1993年 / 97卷 / 37期

关键词：

D O I：

10.1021/j100139a019

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：

It is shown, for a large number of organic compounds of a variety of types, that their critical constants (T(c), V(c), and P(c)) and normal boiling points can be related to computed properties of the respective molecular surfaces. One of these is the surface area; the other is a measure of the molecule's tendency for electrostatic interactions. These properties are obtained by ab initio SCF computations at the STO-5G* level, using STO-3G* optimized geometries.

引用

页码：9369 / 9373

页数：5

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