AB INITIO STUDY ON THE MOLECULAR STRUCTURES AND CHEMICAL BONDS OF CF3NO2, CFCl2NO2, CCl2NO, AND CCl3NO2

被引：1

作者：

Cai Guoqiang ^{[1
]}

Yu Qingsen ^{[1
]}

Dong Nan ^{[2
]}

Wu Nianci ^{[2
]}

机构：

[1] Zhejiang Univ, Dept Chem, Hangzhou, Zhejiang, Peoples R China

[2] Hangzhou Univ, Dept Chem, Hangzhou, Zhejiang, Peoples R China

来源：

ACTA PHYSICO-CHIMICA SINICA | 1991年 / 7卷 / 03期

关键词：

CX3NO2; Ab initio; Molecular structure;

D O I：

10.3866/PKU.WHXB19910314

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 molecular structures and chemical bonds of CX3NO2 (X=F,Cl) have been studied by ab initio method at STO-3G level, full optimized. The results indicate that eclipsed structure and staggered structure have similar energy and similar stability for each molecule, they can co-exist in gas phase. Ab initio results are in agreement with experimental results.

引用

页码：333 / 336

页数：4