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Theoretical study on gas-phase proton transfer reactions between pi-proton-donor and pi-acceptor systems
Qu, ZW; Zhu, H; Ma, SH; Xu, H; Zhang, RB; Zhang, XK; Zhang, QY
2001-11-02
Source PublicationCHEMICAL PHYSICS LETTERS
ISSN0009-2614
Volume348Issue:1-2Pages:95-101
AbstractThree proton transfer (PT) reactions (a) HC(H)CH+ + C2H2 --> C2H2 + HC(H)CH+, (b) HC(H)CH+ + C2H4 --> C2H2 + H2C(H)CH2+, and (c) H2C(H)CH2+ + C2H4 --> C2H4 + H2C(H)CH2+ are theoretically studied. High-level calculations show that the electron correlation plays a crucial role in such processes. The direct pi -attack PT mechanism in the cross arrangement is revealed, and symmetrical and asymmetrical PT pathways are suggested between the proton-bound C2H2 and C2H2 (or C2H4) moieties and between two proton-bound C2H4 moieties, respectively. This study may provide the first theoretical results on the pi -proton-donor to pi -acceptor PT systems. (C) 2001 Elsevier Science B.V. All rights reserved.
Indexed BySCI
Language英语
WOS IDWOS:000172081600016
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:4[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/76636
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 Struct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China
2.Jilin Univ, Minist Educ, Key Lab Supramol Struct & Spect, Changchun 130023, Peoples R China
Recommended Citation
GB/T 7714
Qu, ZW,Zhu, H,Ma, SH,et al. Theoretical study on gas-phase proton transfer reactions between pi-proton-donor and pi-acceptor systems[J]. CHEMICAL PHYSICS LETTERS,2001,348(1-2):95-101.
APA Qu, ZW.,Zhu, H.,Ma, SH.,Xu, H.,Zhang, RB.,...&Zhang, QY.(2001).Theoretical study on gas-phase proton transfer reactions between pi-proton-donor and pi-acceptor systems.CHEMICAL PHYSICS LETTERS,348(1-2),95-101.
MLA Qu, ZW,et al."Theoretical study on gas-phase proton transfer reactions between pi-proton-donor and pi-acceptor systems".CHEMICAL PHYSICS LETTERS 348.1-2(2001):95-101.
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