Theoretical study on the reaction mechanism of BH2 + and ethylene in gas-phase

Zheng wang Qu; Hui Zhu; Ze sheng Li; Qi yuan Zhang

doi:10.1016/S0009-2614(01)00315-3

Theoretical study on the reaction mechanism of BH₂⁺ and ethylene in gas-phase

Zheng wang Qu^*, Hui Zhu, Ze sheng Li, Qi yuan Zhang

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

5 Citations (Scopus)

Abstract

The potential energy surface (PES) for the reaction of the borohydride cation BH₂⁺ and ethylene (C₂H₄) in the gas-phase 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⁺+H₂ 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.

Original language	English
Pages (from-to)	140-146
Number of pages	7
Journal	Chemical Physics Letters
Volume	339
Issue number	1-2
DOIs	https://doi.org/10.1016/S0009-2614(01)00315-3
Publication status	Published - 4 May 2001
Externally published	Yes

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10.1016/S0009-2614(01)00315-3

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title = "Theoretical study on the reaction mechanism of BH2 + and ethylene in gas-phase",

abstract = "The potential energy surface (PES) for the reaction of the borohydride cation BH2+ and ethylene (C2H4) in the gas-phase 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++H2 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.",

author = "Qu, \{Zheng wang\} and Hui Zhu and Li, \{Ze sheng\} and Zhang, \{Qi yuan\}",

year = "2001",

month = may,

day = "4",

doi = "10.1016/S0009-2614(01)00315-3",

language = "English",

volume = "339",

pages = "140--146",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

number = "1-2",

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TY - JOUR

T1 - Theoretical study on the reaction mechanism of BH2 + and ethylene in gas-phase

AU - Qu, Zheng wang

AU - Zhu, Hui

AU - Li, Ze sheng

AU - Zhang, Qi yuan

PY - 2001/5/4

Y1 - 2001/5/4

N2 - The potential energy surface (PES) for the reaction of the borohydride cation BH2+ and ethylene (C2H4) in the gas-phase 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++H2 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.

AB - The potential energy surface (PES) for the reaction of the borohydride cation BH2+ and ethylene (C2H4) in the gas-phase 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++H2 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.

UR - https://www.scopus.com/pages/publications/0035805468

U2 - 10.1016/S0009-2614(01)00315-3

DO - 10.1016/S0009-2614(01)00315-3

M3 - Article

AN - SCOPUS:0035805468

SN - 0009-2614

VL - 339

SP - 140

EP - 146

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-2

ER -

Theoretical study on the reaction mechanism of BH₂⁺ and ethylene in gas-phase

Abstract

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