A theoretical investigation on the reaction mechanism of the C8H10+• side-chain decomposition processes

The dissociation of ethylbenzene cation C8H10+center dot served as a prototype to investigate the decomposition mechanisms of alkylbenzene cations. The reactions of C8H10+center dot decomposition reaction system have been studied extensively at the B3LYP/6-311+ +G** level with Gaussion 98 package. The chain reaction of C8H10+center dot dissociation is initiated by C-H bond rupture. All reaction channels were fully investigated with the vibrational mode analysis to confirm the transition states and reveal the reaction mechanism. The energetically most favorable pathway is C8H10+center dot -> TS4 -> P2+H center dot and the channel leading to C8H10+center dot and C2H4 is also competitive.