ENERGETIC MEASURE FOR THE IONIC CHARACTER OF BONDS

被引：62

作者：

HORN, H ^{[1
]}

AHLRICHS, R ^{[1
]}

机构：

[1] UNIV KARLSRUHE,INST PHYS CHEM & ELEKTROCHEM,W-7500 KARLSRUHE,GERMANY

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1990年 / 112卷 / 06期

关键词：

D O I：

10.1021/ja00162a012

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

It is proposed to measure the ionicity of bonds by the energy increase obtained on the SCFlevel of theory by enforcing an ionic molecular electronic structure. Exploratory calculations to diatomics show this definition to be in line with chemical experience. Applications to Y-conjugatedsystems such as BF3, AlCl3, NO3-, PO3-, P(CH2)3-, and SO3 show appreciable occupation of the valence pπ AO of the central atom in PX3- and SO3, although smaller than in the nitrate ion. © 1990, American Chemical Society. All rights reserved.

引用

页码：2121 / 2124

页数：4

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