物理化学学报 >> 1995, Vol. 11 >> Issue (06): 532-536.doi: 10.3866/PKU.WHXB19950611

研究论文 上一篇    下一篇

取代基对氮自由基稳定性影响的ab initio研究

蔡国强,俞庆森,朱龙观,吴念慈   

  1. 浙江大学化学系|杭州 310027|杭州大学化学系|杭州 310028
  • 收稿日期:1994-05-30 修回日期:1994-12-01 发布日期:1995-06-15
  • 通讯作者: 蔡国强

The Effect of Substituents on the Stabilization of Nitrogen-centered Radical

Cai Guo-Qiang,Yu Qing-Sen,Zhu Long-Guan,Wu Nian-Ci   

  1. Department of Chemistry,Zhejiang University,Hangzhou 310027|Department of Chemistry,Hangzhou University,Hangzhou 310028
  • Received:1994-05-30 Revised:1994-12-01 Published:1995-06-15
  • Contact: Cai Guo-Qiang

摘要:

用UHF/4-31G基组,全构型优化,研究了九个氮自由基NHR(R=CH3,CF3,CCl3,CN,NH2,CHO,OH,COOH,F)的构型和稳定化能ΔE,它们的ΔE分别为25.24,-38.53,-20.59,21.46,19.96,58.82,73.69,31.75,63.85kJ•mol-1,表明,除CF3,CCl3以外,其余七个取代基对氮自由基起稳定化作用.

关键词: 氮自由基, ab initio计算, 稳定化能

Abstract:

The structures and stabilization of nine nitrogen-centered radicals have been studied with ab initio method at UHF/4-31G level, full optimized. The energies of stabilization of nine radicals NHR (R=CH3, CF3, CCl3, CN, NH2 , CHO, OH, COOH, F) are 25.24, -38.53, -20.59, 21 .46, 19. 96, 58.82, 73.69, 31.75, 63.85kJ•mol-1, respectively, which indicated that except CF3 and CCl3, other seven substituents play a role of stabilization on the nitrogen-centered radical.

Key words: Nitrogen radical, ab initio calculation, Stabilization energy