ICCAS OpenIR
Theoretical study on the mechanism of the gas-phase reaction of diborane(3) anion with carbon disulfide
Qu, ZW; Zhu, H; Li, ZS; Zhang, QY
2002-02-01
Source PublicationJOURNAL OF COMPUTATIONAL CHEMISTRY
ISSN0192-8651
Volume23Issue:3Pages:414-419
AbstractThe 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. (C) 2002 John Wiley Sons, Inc.
KeywordAb Initio Calculation Potential Energy Surface Reaction Mechanism Boron Hydride Anion Carbon Disulfide
Indexed BySCI
Language英语
WOS IDWOS:000173548700010
PublisherJOHN WILEY & SONS INC
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/79544
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, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China
3.Jilin Univ, Minist Educ, Key Lab Supramol Struct & Spectroscopy, 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 gas-phase reaction of diborane(3) anion with carbon disulfide[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2002,23(3):414-419.
APA Qu, ZW,Zhu, H,Li, ZS,&Zhang, QY.(2002).Theoretical study on the mechanism of the gas-phase reaction of diborane(3) anion with carbon disulfide.JOURNAL OF COMPUTATIONAL CHEMISTRY,23(3),414-419.
MLA Qu, ZW,et al."Theoretical study on the mechanism of the gas-phase reaction of diborane(3) anion with carbon disulfide".JOURNAL OF COMPUTATIONAL CHEMISTRY 23.3(2002):414-419.
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