物理化学学报 >> 1998, Vol. 14 >> Issue (02): 127-130.doi: 10.3866/PKU.WHXB19980206

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自由基-氟代烯烃加成反应活性的理论研究

王贵昌, 潘荫明, 蔡遵生, 赵学庄   

  1. 南开大学化学系，天津 300071
  • 收稿日期:1997-04-23 修回日期:1997-08-04 发布日期:1998-02-15
  • 通讯作者:

Theoretical Study of the Reactivity of the Addition of Radicals to Fluoro-ethylenes

Wang Gui-Chang, Pan Yin-Ming, Cai Zun-Sheng, Zhao Xue-Zhuang   

  1. Chemistry Department of Nankai University,Tianjin 300071
  • Received:1997-04-23 Revised:1997-08-04 Published:1998-02-15
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摘要：

利用AMI半经验量化方法对一系列自由基-氟取代烯烃加成反应进行了计算，并用软硬酸碱规则的理论基础-广义微扰理论对计算结果进行了处理．发现该类烯烃与自由基加成的反应活性（以活化能来表示）可由该理论得到很好的解释、同时发现影响反应活性的主要因素是路易斯酸碱对之间的共价作用，而静电作用的影响则非常小。另外还发现，对于本文讨论的烯烃分子，两不饱和碳原子间存在有强的相互作用．

关键词: 加成反应, 活化能, AMl, 软硬酸碱规则

Abstract:

In this paper the reactivity of radical -- molecular addition reaction is studied interms of AM1 semi- empirical method and the Lewis acid- base theory. The results suggest thatthe reactivity of such reactions is determined mainly by the perturbation energy between the tworeactants while the electrostatic energy between charges has only a small effect on it. In addition,it is found that there is a strong interaction between the two reaction center atoms.

Key words: Addition reaction, Activation energy, AMl, Lewis acid-base theory