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Theoretical studies on the reaction mechanism of 1-chloroethane with hydroxyl radical
Wang Bing-Xing; Li, Wang; Wang L(王利); Wang L(王利)
关键词Bond Dissociation Enthalpies B3lyp 1-chloroethane Hydroxyl Radical Reaction Mechanism
刊名CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
2007
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
关键词[WOS]BOND-DISSOCIATION ENTHALPIES ; RATE CONSTANTS ; N-H ; C-H ; IONIZATION-POTENTIALS ; SUBSTITUTED ANILINES ; HYDROGEN ABSTRACTION ; ACTIVATION-ENERGIES ; AB-INITIO ; OH
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).
语种英语
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WOS记录号WOS:000247676400015
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被引频次:2[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/99197
专题中国科学院大连化学物理研究所
通讯作者Wang L(王利); Wang L(王利)
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
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GB/T 7714
Wang Bing-Xing,Li, Wang,Wang L,et al. Theoretical studies on the reaction mechanism of 1-chloroethane with hydroxyl radical[J]. CHINESE JOURNAL OF STRUCTURAL CHEMISTRY,2007,26(6):695-702.
APA Wang Bing-Xing,Li, Wang,王利,&王利.(2007).Theoretical studies on the reaction mechanism of 1-chloroethane with hydroxyl radical.CHINESE JOURNAL OF STRUCTURAL CHEMISTRY,26(6),695-702.
MLA Wang Bing-Xing,et al."Theoretical studies on the reaction mechanism of 1-chloroethane with hydroxyl radical".CHINESE JOURNAL OF STRUCTURAL CHEMISTRY 26.6(2007):695-702.
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