Theoretical Studies on the Reaction Mechanism of 1-Chloroethane with Hydroxyl Radical

作     者：王丙星 王利 

作者机构：State Key Laboratory of Molecular Reaction Dynamics Dalian Institute of Chemical Physics Chinese Academy of Sciences Graduate School of the Chinese Academy of Sciences Beijing 100039 China 

出 版 物：《Chinese Journal of Structural Chemistry》 (结构化学（英文）)

年 卷 期：2007年第26卷第6期

页      面：695-702页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

基　　金：This work was supported by the grants from NSFC Foundations (No. 20473090 and 20633070) Foundation from Harbin Normal University (KM2005-02) 

主　　题：bond dissociation enthalpies B3LYP 1-chloroethane hydroxyl radical reaction mechanism 

摘      要：The reaction mechanism of 1-chloroethane with hydroxyl radical has been investigated by using density functional theory （DFT） B3LYP/6-31G （d, p） method. All bond dissociation enthalpies were computed at the same theoretical level. It was found that hydrogen abstraction pathway is the most favorable. There are two hydrogen abstraction pathways with activation barriers of 0.630 and 4.988 kJ/mol, respectively, while chlorine abstraction pathway was not found. It was observed that activation energies have a more reasonable correlation with the reaction enthalpy changes （ΔHr） than with bond dissociation enthalpies （BDE）.