| Reaction Mechanism of the Multi-channel Decomposition Reactions of C_(10)H_(14)~+· |
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| 引用本文： | 程学礼,赵燕云,李丽清,丁静,李峰.Reaction Mechanism of the Multi-channel Decomposition Reactions of C_(10)H_(14)~+·[J].结构化学,2009,28(3):370-376. |
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| 作者姓名： | 程学礼 赵燕云 李丽清 丁静 李峰 |
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| 作者单位： | CHENG Xue-Li,ZHAO Yan-Yun,LI LiQing(Department of Chemistry, Taishan University, Taian, Shandong 271021, China);DING Jing(College of Chemistry and Chemical Engineering, Taishan Medical University, Taian, Shandong 271000, China);LI Feng(Department of Physics, Taishan University, Taian, Shandong 271021, China)
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| 摘 要： | n-Butylbenzene cations C10H14^＋ serve as a model compound to investigate the reaction mechanisms of alkylbenzene cations. The reactions of C10H14^＋. decomposition reaction system have been studied extensively at the B3LYP/6-311＋＋G^＊＊ level with Gaussion98 package. The chain reaction of C10H14^＋ dissociation was initiated by C-H bond rupture. All reaction channels initiated by C-H rupture were fully investigated with the vibrational mode analvsis to confirm the transition states and to reveal the reaction mechanism. A theoretical investigation on the reactions of this positive ion free radical can help us fully understand the decomposition processes.
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| 关 键 词： | 分解反应 反应机理 多通道 正离子自由基 模型化合物 反应机制 反应系统 连锁反应 |
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