| 自由基-氟代烯烃加成反应活性的理论研究 |
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| 引用本文： | 王贵昌,潘荫明,蔡遵生,赵学庄. 自由基-氟代烯烃加成反应活性的理论研究[J]. 物理化学学报, 1998, 14(2): 127-130. DOI: 10.3866/PKU.WHXB19980206 |
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| 作者姓名： | 王贵昌 潘荫明 蔡遵生 赵学庄 |
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| 作者单位： | Chemistry Department of Nankai University,Tianjin 300071 |
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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．
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| 关 键 词： | 加成反应 活化能 AMl 软硬酸碱规则 |
| 收稿时间： | 1997-04-23 |
| 修稿时间： | 1997-08-04 |
Theoretical Study of the Reactivity of the Addition of Radicals to Fluoro-ethylenes |
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| Wang Guichang, Pan Yimming, Cai Zunsheng, Zhao Xuezhuang. Theoretical Study of the Reactivity of the Addition of Radicals to Fluoro-ethylenes[J]. Acta Physico-Chimica Sinica, 1998, 14(2): 127-130. DOI: 10.3866/PKU.WHXB19980206 |
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| Authors: | Wang Guichang Pan Yimming Cai Zunsheng Zhao Xuezhuang |
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| Affiliation: | Chemistry Department of Nankai University,Tianjin 300071 |
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| 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. |
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| Keywords: | Addition reaction Activation energy AM1 Lewis acid-base theoryby |
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