ICCAS OpenIR
Theoretical investigation on the reaction of ionized water with ethylene
Qu, ZW; Zhu, H; Zhang, XK; Zhang, QY
2002-03-18
Source PublicationCHEMICAL PHYSICS LETTERS
ISSN0009-2614
Volume354Issue:5-6Pages:498-502
AbstractThe mechanism for the reaction of H2O- with C2H4 has been investigated theoretically at the UCCSD(T)/6-31++G(d,p)//UB3LYP/6-31++G(d,p) level. Two major products (A) H2O + C2H4- and (B) HO + C2H5+ are shown to be formed through the parallel reactions of charge-transfer and proton-transfer via the respective intermediates of (a) H2O (.) C2H4- and (b) HO (.) HC2H4-. The dissociation of intermediate (c) HOC2H5+ resulting from the 1,3-H-shift of (a), may lead to the minor product (C) HOCH2- + CH3. The calculated results agree well with the available experimental data and may be helpful for understanding the chemical behavior of analogous radical cations containing H-O bond. (C) 2002 Elsevier Science B.V. All rights reserved.
Indexed BySCI
Language英语
WOS IDWOS:000174676400020
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:5[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/79234
Collection中国科学院化学研究所
Corresponding AuthorQu, ZW
Affiliation1.Chinese Acad Sci, Inst Chem, Ctr Mol Sci, State Key Lab Sturct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China
2.Jilin Univ, Inst Theoret Chem, Changchun 130023, Peoples R China
Recommended Citation
GB/T 7714
Qu, ZW,Zhu, H,Zhang, XK,et al. Theoretical investigation on the reaction of ionized water with ethylene[J]. CHEMICAL PHYSICS LETTERS,2002,354(5-6):498-502.
APA Qu, ZW,Zhu, H,Zhang, XK,&Zhang, QY.(2002).Theoretical investigation on the reaction of ionized water with ethylene.CHEMICAL PHYSICS LETTERS,354(5-6),498-502.
MLA Qu, ZW,et al."Theoretical investigation on the reaction of ionized water with ethylene".CHEMICAL PHYSICS LETTERS 354.5-6(2002):498-502.
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