The additive properties of the electron density at the bond critical points in hydrogen-bonded complexes

被引：18

作者：

Alkorta, I ^{[1
]}

Rozas, I ^{[1
]}

Elguero, J ^{[1
]}

机构：

[1] CSIC, Inst Quim Med, E-28006 Madrid, Spain

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1998年 / 452卷

关键词：

hydrogen bonds; hydride bonds; electron density;

D O I：

10.1016/S0166-1280(98)00143-2

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：

The study of a large variety of hydrogen-bonded complexes (protic, hydric and protic-hydric) leads to the conclusion that the electron density at the bond critical point (rho(BCP)) is an additive property when it is expressed relatively (dimensionless). Equation [rho(BCP)(01)/rho(BCP)(1)] + [rho(BCP)(02)/rho(BCP)(2)] = 1 represents the additive property for the protic cases, for the hydric cases the sum being equal to 2. The isolated molecules can be used to estimate rho(BCP)(01) and rho(BC)p(02) provided a scaling factor of 0.98 is used. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

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页码：227 / 232

页数：6

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