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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 mechanism. A theoretical investigation on the reactions of this positive ion free radical can help us fully understand the decomposition processes.
n-Butylbenzene cations C10H14 + · serve as a model compound to investigate the reac tion mechanism of alkylbenzene cations. The reactions of C10H14 + · decomposition reaction system have been studied extensively at the B3LYP / 6-311 ++ G ** level with Gaussion98 package All chain channels initiated by CH 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.