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A Theoretical Investigation on the Reaction Mechanism of the C 8 H 10 +· Side‐Chain Decomposition Processes
Author(s) -
CHENG XueLi,
ZHAO YanYun,
LI Feng
Publication year - 2008
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.200890177
Subject(s) - chemistry , dissociation (chemistry) , reaction mechanism , ethylbenzene , transition state , decomposition , chemical decomposition , isomerization , chain reaction , computational chemistry , photochemistry , organic chemistry , catalysis
The dissociation of ethylbenzene cation C 8 H 10 +· served as a prototype to investigate the decompasition mechanisms of alkylbenzene cations. The reactions of C 8 H 10 +· decomposition reaction system have been studied extensively at the B3LYP/6‐311++G∗ ∗ level with Gaussion 98 package. The chain reaction of C 8 H 10 +· 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 C 8 H 10 +· →TS4→P2+H· and the channel leading to C 8 H 10 +· and C 2 H 4 is also competitive.