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Reaction Mechanism of the Multi‐channel Decomposition Reactions of 1‐Pentenyl Free Radicals
Author(s) -
CHENG XueLi,
ZHAO YanYun,
LI Feng,
LI LiQing,
TAO XiuJun
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.200890036
Subject(s) - chemistry , radical , decomposition , potential energy surface , reaction mechanism , transition state , mechanism (biology) , zero point energy , computational chemistry , population , photochemistry , organic chemistry , quantum mechanics , molecule , catalysis , demography , sociology , physics
The reactions of 1‐pentenyl decomposition system have been studied extensively at the B3LYP/6‐311++G∗ ∗ level with Gaussion 98 package. The potential energy surface with zero‐point energy correction was drawn. All reaction channels were fully investigated with the vibrational mode analysis, frontier orbital analysis and electron population analysis to confirm the transition states and reveal the reaction mechanism.