物理化学学报 >> 1991, Vol. 7 >> Issue (03): 333-336.doi: 10.3866/PKU.WHXB19910314

研究简报 上一篇    下一篇

CX3NO2(X=F,Cl)分子结构的稳定性

蔡国强; 俞庆森; 董南; 吴念慈   

  1. 浙江大学化学系,杭州 310027;杭州大学化学系,杭州
  • 收稿日期:1990-01-03 修回日期:1990-04-22 发布日期:1991-06-15
  • 通讯作者: 蔡国强

Ab initio Study on the Molecular Structures and Chemical Bonds of CF3NO2, CF2CiNO2, CFCl2NO2 and CCl3NO2

Cai Guo-Qiang;Yu Qing-Sen; Dong Nan; Wu Nian-Ci   

  1. Chemistry Department, Zhejiang University, Hangzhou 310027; Chemistry Department, Hangzhou University
  • Received:1990-01-03 Revised:1990-04-22 Published:1991-06-15
  • Contact: Cai Guo-Qiang

关键词: CX3NO2, 从头计算, 分子结构

Abstract: The molecular structures and chemical bonds of CX_3NO_2 (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.

Key words: CX3NO2, Ab initio, Molecular structure