| 乙炔与氢化锂单体和二聚体加成反应中的HOMO-HOMO相互作用 |
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| 引用本文： | 陈彬,赵成大.乙炔与氢化锂单体和二聚体加成反应中的HOMO-HOMO相互作用[J].高等学校化学学报,1991,12(1):62. |
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| 作者姓名： | 陈彬 赵成大 |
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| 作者单位： | 东北师范大学化学系, 130022 |
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| 摘 要： | 用前线分子轨道分析乙炔与氢化锂单体和二聚体加成反应的过渡态.结果表明,在其反应过渡态形成过程中,反应物间的HOMO-LUMO和HOMO-HOMO相互作用均起重要作用.较强烈的HOMO-HOMO相互作用与过渡态附近反应由亲电性加成向亲核性加成转变相关,该反应特性的转变又与LiH中的氢原子在反应中的电荷转移相关.
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| 关 键 词： | 前线分子轨道分析 轨道相互作用 乙炔 |
| 收稿时间： | 1988-10-11 |
The HOMO-HOMO Interactions in the Additions of HLi and its Dimer to Acetylene |
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| Chen Bin,Zhao Cheng-da.The HOMO-HOMO Interactions in the Additions of HLi and its Dimer to Acetylene[J].Chemical Research In Chinese Universities,1991,12(1):62. |
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| Authors: | Chen Bin Zhao Cheng-da |
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| Institution: | Department of Chemistry, Northeast Normal University, Changchun, 130022 |
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| Abstract: | The FMO analysis was performed on the transition states of the additions of HLi and its dimer to acetylene. It reveals their HOMO's to be formed from both HOMQ-LUMO and HOMO-HOMO interactions rather than the simple HOMO-LUMO interaction. The dramatic HOMO-HOMO interaction is associated with the transformation from electrophilic addition to nucleophilic addition of the reaction character. Futhermore, such an interaction is associated with the charge transfer process of the hydrogen atom H(4) of the lithium hydride in the reaction pathway. |
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| Keywords: | FMO analysis Orbital interaction Acetylene |
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