| C9H12+·侧链分解反应机理的理论研究 |
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| 引用本文： | 程学礼a,赵燕云a,李峰b,张东升 c.C9H12+·侧链分解反应机理的理论研究[J].中国化学,2009,27(4):660-664. |
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| 作者姓名： | 程学礼a 赵燕云a 李峰b 张东升 c |
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| 作者单位： | a 泰山学院化学系，山东，泰安，271021； ;b 泰山学院物理系，山东，泰安，271021； ;c 泰山医学院科研处，山东，泰安，271000 ; |
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| 摘 要： | 正苯丙烷正离子的分解过程可以作为研究烷基苯正离子分解反应机理的原型。使用Gaussian98程序包，在B3LYP/6-311++G**基组水平上，C9H12+·分解反应系统的各反应被详细研究。用振动模式分析充分研究了各反应通道以确定过渡态，用电子布居分析讨论电子的分布并阐明反应机理。C9H12+·链反应可以由C-H键断裂而引发，但是有一个直接产生C8H9+ + CH3·的通道。
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| 关 键 词： | 反应机理 C9H12+· 振动分析 电子布居分析 |
| 收稿时间： | 2008-6-23 |
| 修稿时间： | 2008-9-11 |
A Theoretical Investigation on the Reaction Mechanism of the C9H12+· Side‐chain Decomposition |
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| Xueli CHENG,Yanyun ZHAO,Feng LI,Dongsheng ZHANG.A Theoretical Investigation on the Reaction Mechanism of the C9H12+· Side‐chain Decomposition[J].Chinese Journal of Chemistry,2009,27(4):660-664. |
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| Authors: | Xueli CHENG Yanyun ZHAO Feng LI Dongsheng ZHANG |
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| Institution: | 1. Department of Chemistry, Taishan University, Taian, Shandong 271021, China;2. Department of Physics, Taishan University, Taian, Shandong 271021, China;3. Department of Scientific Research, Taishan Medical University, Taian, Shandong 271000, China |
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| Abstract: | n‐Phenylpropane cation C9H12+· serves as a prototype to investigate the reaction mechanisms of alkylbenzene cations. The decomposition reactions of C9H12+· system have been studied extensively at the B3LYP/6‐311++G???? level with Gaussian 98 program package. All reaction channels were fully investigated with the vibrational mode analysis to confirm the transition states and with electron population analysis to discuss the electron redistribution, and to elucidate the reaction mechanism. The reaction mechanism shows that there is a non‐barrier channel of C9H12+·→C7H7++C2H5·, which is thermodynamically most favorable. |
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| Keywords: | reaction mechanism C9H12+· vibrational analysis electron population analysis |
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