ICCAS OpenIR
Theoretical study on the reaction mechanism of BH2+ and ethylene in gas-phase
Qu, ZW; Zhu, H; Li, ZS; Zhang, QY
2001-05-04
Source PublicationCHEMICAL PHYSICS LETTERS
ISSN0009-2614
Volume339Issue:1-2Pages:140-146
AbstractThe potential energy surface (PES) for the reaction of the borohydride cation BH2+ and ethylene (C2H4) in the gasphase has been investigated at the B3LYP/6-311G(d. p) and single-point CCSD(T)/6-311G(2df. p) levels. Based on the calculated PES. the stabilities of various BC2H6+ isomers are determined and the mechanism of the formation of the association product BC2H6+ and the dissociation product BC2H4+ + H-2 in this reaction are also discussed. This study provides the first theoretical results on the reaction mechanism of the electron-deficient borohydride cations with alkenes. (C) 2001 Elsevier Science B.V. All rights reserved.
Indexed BySCI
Language英语
WOS IDWOS:000168592000021
PublisherELSEVIER SCIENCE BV
Citation statistics
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/77352
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, 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 reaction mechanism of BH2+ and ethylene in gas-phase[J]. CHEMICAL PHYSICS LETTERS,2001,339(1-2):140-146.
APA Qu, ZW,Zhu, H,Li, ZS,&Zhang, QY.(2001).Theoretical study on the reaction mechanism of BH2+ and ethylene in gas-phase.CHEMICAL PHYSICS LETTERS,339(1-2),140-146.
MLA Qu, ZW,et al."Theoretical study on the reaction mechanism of BH2+ and ethylene in gas-phase".CHEMICAL PHYSICS LETTERS 339.1-2(2001):140-146.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Qu, ZW]'s Articles
[Zhu, H]'s Articles
[Li, ZS]'s Articles
Baidu academic
Similar articles in Baidu academic
[Qu, ZW]'s Articles
[Zhu, H]'s Articles
[Li, ZS]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Qu, ZW]'s Articles
[Zhu, H]'s Articles
[Li, ZS]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.