Theoretical study on the mechanism of the gas-phase reaction of diborane(3) anion with carbon disulfide

Zheng Wang Qu; Hui Zhu; Ze Sheng Li; Qi Yuan Zhang

doi:10.1002/jcc.1171

Theoretical study on the mechanism of the gas-phase reaction of diborane(3) anion with carbon disulfide

Zheng Wang Qu^*, Hui Zhu, Ze Sheng Li, Qi Yuan Zhang

^*Corresponding author for this work

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

3 Citations (Scopus)

Abstract

The complex potential energy surface of the gas-phase reaction of HB(H)BH^- with CS₂ to give three low-lying products [B₂H₃S]^- + CS, [BH₂CS]^- + HBS, and [BH₃CS] + BS^-, involving nine [B₂H₃CS₂]^- isomers and 12 transition states, has been investigated at the CCSD(T)/6-311++G(d,p)/B3LYP/6-311++G(d,p) level. Our calculations are in harmony with the recent experimental and theoretical results, and reveal some new bonding and kinetic features of this reaction system. Our theoretical results may help the further identification of the products [BH₂CS]^- + HBS and [BH₃CS] + BS^- and may provide useful information on the chemical behaviors of other electron-deficient boron hydride anions.

Original language	English
Pages (from-to)	414-419
Number of pages	6
Journal	Journal of Computational Chemistry
Volume	23
Issue number	3
DOIs	https://doi.org/10.1002/jcc.1171
Publication status	Published - Feb 2002
Externally published	Yes

Keywords

Ab initio calculation
Boron hydride anion
Carbon disulfide
Potential energy surface
Reaction mechanism

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10.1002/jcc.1171

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title = "Theoretical study on the mechanism of the gas-phase reaction of diborane(3) anion with carbon disulfide",

abstract = "The complex potential energy surface of the gas-phase reaction of HB(H)BH- with CS2 to give three low-lying products [B2H3S]- + CS, [BH2CS]- + HBS, and [BH3CS] + BS-, involving nine [B2H3CS2]- isomers and 12 transition states, has been investigated at the CCSD(T)/6-311++G(d,p)/B3LYP/6-311++G(d,p) level. Our calculations are in harmony with the recent experimental and theoretical results, and reveal some new bonding and kinetic features of this reaction system. Our theoretical results may help the further identification of the products [BH2CS]- + HBS and [BH3CS] + BS- and may provide useful information on the chemical behaviors of other electron-deficient boron hydride anions.",

keywords = "Ab initio calculation, Boron hydride anion, Carbon disulfide, Potential energy surface, Reaction mechanism",

author = "Qu, {Zheng Wang} and Hui Zhu and Li, {Ze Sheng} and Zhang, {Qi Yuan}",

year = "2002",

month = feb,

doi = "10.1002/jcc.1171",

language = "English",

volume = "23",

pages = "414--419",

journal = "Journal of Computational Chemistry",

issn = "0192-8651",

publisher = "John Wiley & Sons Inc.",

number = "3",

}

TY - JOUR

T1 - Theoretical study on the mechanism of the gas-phase reaction of diborane(3) anion with carbon disulfide

AU - Qu, Zheng Wang

AU - Zhu, Hui

AU - Li, Ze Sheng

AU - Zhang, Qi Yuan

PY - 2002/2

Y1 - 2002/2

N2 - The complex potential energy surface of the gas-phase reaction of HB(H)BH- with CS2 to give three low-lying products [B2H3S]- + CS, [BH2CS]- + HBS, and [BH3CS] + BS-, involving nine [B2H3CS2]- isomers and 12 transition states, has been investigated at the CCSD(T)/6-311++G(d,p)/B3LYP/6-311++G(d,p) level. Our calculations are in harmony with the recent experimental and theoretical results, and reveal some new bonding and kinetic features of this reaction system. Our theoretical results may help the further identification of the products [BH2CS]- + HBS and [BH3CS] + BS- and may provide useful information on the chemical behaviors of other electron-deficient boron hydride anions.

AB - The complex potential energy surface of the gas-phase reaction of HB(H)BH- with CS2 to give three low-lying products [B2H3S]- + CS, [BH2CS]- + HBS, and [BH3CS] + BS-, involving nine [B2H3CS2]- isomers and 12 transition states, has been investigated at the CCSD(T)/6-311++G(d,p)/B3LYP/6-311++G(d,p) level. Our calculations are in harmony with the recent experimental and theoretical results, and reveal some new bonding and kinetic features of this reaction system. Our theoretical results may help the further identification of the products [BH2CS]- + HBS and [BH3CS] + BS- and may provide useful information on the chemical behaviors of other electron-deficient boron hydride anions.

KW - Ab initio calculation

KW - Boron hydride anion

KW - Carbon disulfide

KW - Potential energy surface

KW - Reaction mechanism

UR - http://www.scopus.com/inward/record.url?scp=0036469996&partnerID=8YFLogxK

U2 - 10.1002/jcc.1171

DO - 10.1002/jcc.1171

M3 - Article

AN - SCOPUS:0036469996

SN - 0192-8651

VL - 23

SP - 414

EP - 419

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

IS - 3

ER -

Theoretical study on the mechanism of the gas-phase reaction of diborane(3) anion with carbon disulfide

Abstract

Keywords

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