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Reaction Mechanism and Dynamic Investigations of Poly‐channel Decomposition Reactions of o ‐Pyridyl Radical
Author(s) -
XueLi Cheng,
LiQing Li,
GuiXin Li,
YanYun Zhao,
YanFei Li
Publication year - 2005
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.200591017
Subject(s) - chemistry , reaction coordinate , transition state , reaction mechanism , decomposition , transition state theory , computational chemistry , reaction rate constant , mechanism (biology) , photochemistry , kinetics , organic chemistry , quantum mechanics , physics , catalysis
Utilizing Gaussian94 program package, all species involved in decomposition reactions of o ‐pyridyl radical were optimized fully at B3LYP/6‐311++G** level. Intrinsic reaction coordinate calculations were employed to confirm the connections of the transition states and products, and transition states were ascertained by the number of imaginary frequency (0 or 1). The reaction mechanism was elucidated by the vibrational mode analysis and electronic population analysis, and the reaction rate constants were calculated with transition state theory.