A COMPARATIVE-STUDY OF THE BONDING IN HETEROATOM ANALOGS OF BENZENE

被引：54

作者：

MATSUNAGA, N

CUNDARI, TR

SCHMIDT, MW

GORDON, MS

机构：

[1] Department of Chemistry, North Dakota State University, Fargo, 58105-5516, ND

来源：

THEORETICA CHIMICA ACTA | 1992年 / 83卷 / 1-2期

关键词：

BENZENE HETEROATOM ANALOGS; BONDING; BOND ORDERS;

D O I：

10.1007/BF01113243

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：

Inorganic benzenes X3Y3H6 are investigated, with X and Y chosen from Zn, B, Al, Ga, C, Si, Ge, N, P, As, O, and S such that there are a total of 6-pi-electrons. Geometries and bond orders are used to qualitatively assess the degree of aromatic pi-bonding in these species. Bond orders are extracted from the CI density matrix over localized molecular orbitals, using methods pioneered by Ruedenberg. Second row elements C, N, O are found to be more effective at this bonding. The aromatic bonding is poorest when X and Y have a large electronegativity difference.

引用

页码：57 / 68

页数：12

共 56 条

[1] THEORETICAL-STUDIES OF DISILABENZENES [J].