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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)
KeywordBond Dissociation Enthalpies B3lyp 1-chloroethane Hydroxyl Radical Reaction Mechanism
Source PublicationCHINESE JOURNAL OF STRUCTURAL CHEMISTRY
2007
Volume26Issue:6Pages:695-702
Indexed BySCI
SubtypeArticle
Department11
Funding Project1101
Contribution Rank1;1
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Inorganic & Nuclear ; Crystallography
WOS Research AreaChemistry ; Crystallography
WOS KeywordBOND-DISSOCIATION ENTHALPIES ; RATE CONSTANTS ; N-H ; C-H ; IONIZATION-POTENTIALS ; SUBSTITUTED ANILINES ; HYDROGEN ABSTRACTION ; ACTIVATION-ENERGIES ; AB-INITIO ; OH
AbstractThe 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).
Language英语
URL查看原文
WOS IDWOS:000247676400015
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/99197
Collection中国科学院大连化学物理研究所
Corresponding AuthorWang L(王利); Wang L(王利)
Affiliation1.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
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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