物理化学学报 >> 1990, Vol. 6 >> Issue (04): 399-402.doi: 10.3866/PKU.WHXB19900404

研究论文 上一篇    下一篇

CX3NO(X=F、Cl)分子结构和稳定性的ab initio研究

俞庆森; 蔡国强; 董南; 吴念慈   

  1. 浙江大学化学系;杭州大学化学系
  • 收稿日期:1989-01-12 修回日期:1989-07-14 发布日期:1990-08-15
  • 通讯作者: 蔡国强

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

摘要: 本文用STO-3G基组对分子CF_3NO(1)、CF_2ClNO(2)、CFCI_2NO(3)和CCl_3NO(4)的各种可能存在的稳定构型进行了研究. 结果表明:(1) 卤素与氧在同侧的构型比其它构型稳定; (2) 在同一分子中, Cl与O同侧比F与O同侧更为稳定; (3) 分子从1至4稳定性下降. 本文计算结果与实验符合较好。

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.