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

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 reaction mechanism. A theoretical investigation on the reactions of this positive ion free radical can help us fully understand the decomposition processes.