Acta Phys. -Chim. Sin. ›› 1990, Vol. 6 ›› Issue (04): 399-402.doi: 10.3866/PKU.WHXB19900404

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

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

  1. Chemistry Department, Zhejiang University; Chemistry Department, Hangzhou University
  • Received:1989-01-12 Revised:1989-07-14 Published:1990-08-15
  • Contact: Cai Guo-Qiang

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Abstract: 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.