TOPOLOGICAL ELECTRON-DENSITY ANALYSIS OF ORGANOSULFUR COMPOUNDS

被引：9

作者：

BACHRACH, SM

SALZNER, U

机构：

[1] Department of Chemistry, Northern Illinois University, DeKalb

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1995年 / 337卷 / 03期

基金：

美国国家科学基金会;

关键词：

AB INITIO CALCULATION; ORGANOSULFUR COMPOUND; TOPOLOGICAL ELECTRON DENSITY ANALYSIS;

D O I：

10.1016/0166-1280(94)04117-B

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 geometries and topological electron density analysis of 19 organosulfur compounds were determined at the HF/6-31G* level. This computational method provides geometries in excellent agreement with experiment. We provide a database of topological electron density values for a variety of C-S bonds which can be used for comparisons with other molecules. An exponential relationship between bond order and the value of the electron density at the C-S bond critical point is developed and used to investigate the degree of delocalization in prop-2-enethial, thiophene and the conjugate base of thioacetaldehyde.

引用

页码：201 / 207

页数：7

共 32 条

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[10]

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