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作者

程学礼 赵燕云 李丽清 丁静 李峰

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)

刊名

结构化学

年份

2009

卷号

第28卷

期号

第3期

页码

370-376

ISSN

0254-5861

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

分类号

O621.25

摘要

n-Butylbenzene cations C10H14+· serve as a model compound to investigate the reac-tion 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 analysis to confirm the transition states and to reveal the ...更多

n-Butylbenzene cations C10H14+· serve as a model compound to investigate the reac-tion 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 analysis to confirm the transition states and to reveal the reaction mec...收起

学科

【教育部学科】理学

文献类型

期刊

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