Acta Phys. -Chim. Sin. ›› 1991, Vol. 7 ›› Issue (03): 333-336.doi: 10.3866/PKU.WHXB19910314

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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
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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