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Citation: Yu Qing-Sen, Cai Guo-Qiang, Dong Nan, Wu Nian-Ci. An an initio Study on the Molecular Structures and Stabilities of CF₃NO,CF₂ClNO₃,CFCl₂NO₃ and CCl₃NO[J]. Acta Physico-Chimica Sinica, ;1990, 6(04): 399-402. doi: 10.3866/PKU.WHXB19900404 shu

An an initio Study on the Molecular Structures and Stabilities of CF₃NO,CF₂ClNO₃,CFCl₂NO₃ and CCl₃NO

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

Received Date: 12 January 1989
Available Online: 15 August 1990

The molecular structures and stabilities of CF_3NO(1), CF_2ClNO(2) CFCl_2NO(3) and CCl_3NO(4) have been studied by ab initio method at STO-3G level. The results indicated that eclipsed geometry is stabler in the molecules, in 2 or 3, the geometry which Cl is in same side with O is stabler than the geometry which F is in same side with O and the stabilities of the molecules decrease from 1 to 4, Ab initio results are in agreement with experimental results.
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An an initio Study on the Molecular Structures and Stabilities of CF3NO,CF2ClNO3,CFCl2NO3 and CCl3NO

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通讯作者: 陈斌, bchen63@163.com

An an initio Study on the Molecular Structures and Stabilities of CF₃NO,CF₂ClNO₃,CFCl₂NO₃ and CCl₃NO