| 定量研究化学反应活性的的理论模型 |
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| 引用本文： | 王学业.定量研究化学反应活性的的理论模型[J].湘潭大学自然科学学报,1991(2). |
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| 作者姓名： | 王学业 |
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| 作者单位： | 湘潭大学自然科学学报编辑部 |
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| 摘 要： | 应用杂化轨道和键轨道理论,以广义微扰理论为基础,建立了定量研究加成反应、取代反应、环合反应等的反应活性模型,并对氢键体系及Diels-Alder进行了讨论。
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| 关 键 词： | 反应活性 轨道相互作用能 杂化轨道 键轨道 微扰理论 |
THEORETICAL MODEL OF ACTIVATION OF CHEMICAL REACTION |
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| Wang Xueye.THEORETICAL MODEL OF ACTIVATION OF CHEMICAL REACTION[J].Natural Science Journal of Xiangtan University,1991(2). |
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| Authors: | Wang Xueye |
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| Institution: | Editorial Board of Journal |
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| Abstract: | Based on Generalized Perturbation Theory, using hybridorbitals and bonding orbitals as the set function, we obtained the simplemodels of activation of a various chemical reactions such as addition reac-tion, substitution reaction, Diels-Alder cycloaddition reaction.In addition,we have discussed hydrogen-bonded systems and Diels-Alder reaction andcalculated their values of orbital interactions of the chemical reactions. |
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| Keywords: | activation of reaction energy of orbital interaction hy-brid orbital bonding orbital perturbation theory |
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