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- W2352207934 abstract "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." @default.
- W2352207934 created "2016-06-24" @default.
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- W2352207934 date "2009-01-01" @default.
- W2352207934 modified "2023-09-25" @default.
- W2352207934 title "Reaction Mechanism of the Multi-channel Decomposition Reactions of C_(10)H_(14)~+·" @default.
- W2352207934 hasPublicationYear "2009" @default.
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