高等学校化学学报

高等学校化学学报 ›› 1996, Vol. 17 ›› Issue (2): 282.

• 论文 • 上一篇    下一篇

OCH＝CHR(R＝H,BH2,CN,F,OH,NH2)自由基结构和稳定性的ab initio研究

吴念慈1, 费金华1, 蔡国强2, 俞庆森2   

  1. 1. 杭州大学化学系, 杭州 310028;
    2. 浙江大学化学系
  • 收稿日期:1995-02-24 出版日期:1996-02-24 发布日期:1996-02-24
  • 通讯作者: 吴念慈,男,58岁,副教授.
  • 作者简介:吴念慈,男,58岁,副教授.

Ab Initio Study on the Structures and Stability of OCH＝CHR(R=H,BH2,CN,F,OH,NH2)Radical

WU Nian-Ci1, FEI Jin-Hua1, CAI Guo-Qiang2, YU Qing-Sen2   

  1. 1. Department of Chemistry, Hangzhou University, Hangzhou 310028;
    2. Department of Chemistry, Zhejiang University
  • Received:1995-02-24 Online:1996-02-24 Published:1996-02-24

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摘要： 用UHF/4-31G基组,全构型优化OCH＝CHR(R=N,BH2,CN,F,OH,NH2)6个氧自由基的构型并研究其稳定化能△E.以OCH＝H2自由基为参考标准,它们的△E分别为0.00、-75.97、1.11、0.76、22.06和40.65kJ/mol,说明供电子基团OH和NH2对氧自由基起稳定化作用,BH2对氧自由基起去稳定化作用,而CN和F对氧自由基的稳定性影响不大。

关键词: 氧自由基, ab initio 计算, 稳定化能

Abstract: The structures and stabilities of six oxygen-centered radicals OCH＝CHR(R＝H,BH2,CN,F,OH,NH2) have been studied by using ab intio method at UHF/4-31Glevel,full optimized.The energies of stabilization of six radicals OCH＝CHR(R＝H,BH2,CN,F,OH,NH2) are 0.00,-75.97,1.11,0.76,22.06,40.65 kJ/mol,respectively.which indicated that the substituents OHand NH2 play a role of stabilization on the oxygencentered radical and BH2 play a role of de-stabilization.

Key words: Oxygen radical, Ab initio calculation, Stabilization energy

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