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Theoretical study on the mechanism of the reaction: HCCCH2(+)+C2H2 -> c-C3H3(+)+C2H2
Qu, ZW; Zhu, H; Li, ZS; Zhang, QY
2001-03-16
Source PublicationCHEMICAL PHYSICS LETTERS
ISSN0009-2614
Volume336Issue:3-4Pages:325-334
AbstractThe gas phase ion-molecule reaction of propargylium (HCCCH2+) with acetylene (C2H2) to produce cyclopropenylium (c-C3H3+) with C2H2 has been investigated theoretically at the B3LYP/6-31G(d) and single-point QCISD/6-311G(d,p) levels. The detailed mechanism for the observed isotope exchange between HCCCH2+ and C2D2 has also discussed. Three intermediates 1 CH2CCH2CCH+, 2 H2C2. CHCCH2+ and 3 c-C4H3-CH2+ are shown to play important roles in the product formation and isotope exchange processes, rather than the low-lying isomers 4 c-C3H2-CH2+, 7 c-(CH)(5)(+) and 8 pyramidal C5H5+. Our calculated results agree well with the available experimental data and may be helpful for understanding the mechanism for combustion processes. (C) 2001 Elsevier Science B.V. All rights reserved.
Indexed BySCI
Language英语
WOS IDWOS:000167587800021
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/76964
Collection中国科学院化学研究所
Corresponding AuthorQu, ZW
Affiliation1.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Ctr Mol Sci, Beijing 100080, Peoples R China
2.Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China
3.Jilin Univ, Minist Educ, Key Lab Supramol Struct & Spect, Changchun 130023, Peoples R China
Recommended Citation
GB/T 7714
Qu, ZW,Zhu, H,Li, ZS,et al. Theoretical study on the mechanism of the reaction: HCCCH2(+)+C2H2 -> c-C3H3(+)+C2H2[J]. CHEMICAL PHYSICS LETTERS,2001,336(3-4):325-334.
APA Qu, ZW,Zhu, H,Li, ZS,&Zhang, QY.(2001).Theoretical study on the mechanism of the reaction: HCCCH2(+)+C2H2 -> c-C3H3(+)+C2H2.CHEMICAL PHYSICS LETTERS,336(3-4),325-334.
MLA Qu, ZW,et al."Theoretical study on the mechanism of the reaction: HCCCH2(+)+C2H2 -> c-C3H3(+)+C2H2".CHEMICAL PHYSICS LETTERS 336.3-4(2001):325-334.
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