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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Practical Tight-Binding Huckel-Like Modeling of Electronic Properties of Saturated Hydrocarbons: On sigma-Aromaticity of Cyclopropane and Correlations of Alkane Ionization Energies and Enthalpies of Formation Corrected for Protobranching
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Practical Tight-Binding Huckel-Like Modeling of Electronic Properties of Saturated Hydrocarbons: On sigma-Aromaticity of Cyclopropane and Correlations of Alkane Ionization Energies and Enthalpies of Formation Corrected for Protobranching

机译:实用紧密结合的饱和碳氢化合物电子性质的哈奇克式建模:关于环丙烷的Sigma-芳香性和烷烃电离能的相关性和形成焓的焓

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摘要

This testing of sigma-aromaticity in cyclopropane and protobranching in alkanes via a Huckel-like model proposed by Klein and Larson is expedited by mirror-plane fragmentation per the method of McClelland originally developed for conjugated polyenes. Alkane carbon sp(3) orbitals are represented by edge weighted tetrahedral stellate graphs connected to hydrogen orbitals.
机译:通过麦克林和Larson提出的哈氏和Larson提出的klein和Larson中的硅丙烷和烷烃在烷烃中的这种试验是通过麦克林兰的方法加急,以麦克伦兰的方法,最初为共轭聚烯部分开发。 烷烃碳SP(3)轨道由连接到氢气量的边缘加权四面体星状图表示。

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