Reaction Mechanism of the Multi-channel Decomposition Reactions of C10H14+·

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作者单位: Department of Chemistry, Taishan University, Taian, Shandong 271021, China College of Chemistry and Chemical Engineering, Taishan Medical University, Taian, Shandong 271000, China Department of Physics, Taishan University, Taian, Shandong 271021, China

摘要: n-Butylbenzene cations C10H14+ serve as a model compound to investigate the reac-have been studied extensively at the B3LYP/6-311++G** level with Gaussion98 package. The chain by C-H rupture were fully investigated with the vibrational mode analysis 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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