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题名: Theoretical studies on the reaction mechanism of 1-chloroethane with hydroxyl radical
作者: Wang Bing-Xing;  Li, Wang
通讯作者: 王利
关键词: bond dissociation enthalpies ;  B3LYP ;  1-chloroethane ;  hydroxyl radical ;  reaction mechanism
刊名: CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
发表日期: 2007
卷: 26, 期:6, 页:695-702
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1101
产权排名: 1;1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Inorganic & Nuclear ;  Crystallography
研究领域[WOS]: Chemistry ;  Crystallography
英文摘要: 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 (Delta H-r) than with bond dissociation enthalpies (BDE).
关键词[WOS]: BOND-DISSOCIATION ENTHALPIES ;  RATE CONSTANTS ;  N-H ;  C-H ;  IONIZATION-POTENTIALS ;  SUBSTITUTED ANILINES ;  HYDROGEN ABSTRACTION ;  ACTIVATION-ENERGIES ;  AB-INITIO ;  OH
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000247676400015
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/99197
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Liaoning 116023, Peoples R China
2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China

Recommended Citation:
Wang Bing-Xing,Li, Wang. Theoretical studies on the reaction mechanism of 1-chloroethane with hydroxyl radical[J]. CHINESE JOURNAL OF STRUCTURAL CHEMISTRY,2007,26(6):695-702.
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