物理化学学报 >> 1995, Vol. 11 >> Issue (12): 1084-1088.doi: 10.3866/PKU.WHXB19951205

研究论文 上一篇    下一篇

NHCH=CHR自由基结构和稳定性ab initio研究

蔡国强, 李文静, 俞庆森, 樊红军, 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:1995-02-15 修回日期:1995-05-24 发布日期:1995-12-15
  • 通讯作者: 蔡国强

Ab initio Study on the Structures and Stabilization of NHCH=CHR(R=H、BH2、CN、F、OH、NH2) Radical

Cai Guo-Qiang, Li Wen-Jing, Yu Qing-Sen, Fan Hong-Jun, Wu Nian-Ci   

  1. Department of Chemistry,Zhejiang University,Hangzhou 310027|Department of Chemistry,Hangzhou University,Hangzhou 310028
  • Received:1995-02-15 Revised:1995-05-24 Published:1995-12-15
  • Contact: Cai Guo-Qiang

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摘要：

用UHF／4－31G基组，全构型优化，研究了NHCH＝CHR（R＝H、BH2、CN、F、OH、NH2）6个氮自由基的构型和稳定化能△E. 以NHCH＝CH2自由基为参考，它们的△E分别为0．00、－34．92、－8．35、－0．93、33．05、50．85kJ•mol-1，说明供电子基团OH和NH2对氮自由基起稳定化作用，吸电子基团CN和BH2起去稳定化作用，而F对氮自由基的稳定性影响不大．

关键词: 氮自由基, ab initio计算, 稳定化能

Abstract:

The structures and stabilization of six nitrogen-centered radicals NHCH=CHR(R=H 、 BH2、 CN、 F、 OH、 NH2) have been studied with ab initio method at UHF/4-31G level, full optimized. The energies of stabilization of six radicals NHCH=CHR(R=H、 BH2、 CN、 F、 OH、 NH2) are 0.00、-34.92、-8.35、-0.93、33.05、50.85kJmol-1) respectively, which indicated that the substituents OH and NH2 play a role of stabilization on the nitrogen-centered radical and BH2 、CN play a role of de- stabilization.

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