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Citation: Cai Guo-Qiang, Yu Qing-Sen, Dong Nan, Wu Nian-Ci. Ab initio Study on the Molecular Structures and Chemical Bonds of CF₃NO₂, CF₂CiNO₂, CFCl₂NO₂ and CCl₃NO₂[J]. Acta Physico-Chimica Sinica, ;1991, 7(03): 333-336. doi: 10.3866/PKU.WHXB19910314 shu

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

1.
Chemistry Department, Zhejiang University, Hangzhou 310027; Chemistry Department, Hangzhou University

Received Date: 3 January 1990
Available Online: 15 June 1991

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.
- CX₃NO₂; Ab initio; Molecular structure
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Ab initio Study on the Molecular Structures and Chemical Bonds of CF3NO2, CF2CiNO2, CFCl2NO2 and CCl3NO2

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通讯作者: 陈斌, bchen63@163.com

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