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    题名: Theoretical study of the reaction mechanism of boron atom with carbon dioxide
    作者: Chin, Chih-hao;Mebel, Alexander M.;Hwang, Der-yan;黃德彥
    贡献者: 淡江大學化學學系
    日期: 2003-07-10
    上传时间: 2009-12-01
    出版者: Elsevier
    摘要: Ab initio and density functional G2M(MP2)//B3LYP/6-311+G(d) calculations have been carried out to investigate the potential energy surface for the B + CO2 → BO + CO reaction. The most favorable reaction pathway has been shown to be B + CO2 (0.0 kcal/mol) → TS1 (19.2 kcal/mol) → trans-BOCO (−25.1 kcal/mol) → TS2 (−22.0 kcal/mol) → BO + CO (−64.0 kcal/mol) → OBCO (−75.6 kcal/mol). The results explain observation of OBCO as the major reaction product in the earlier matrix isolation experiments, where this molecule was likely been produced through secondary recombination of the primary BO and CO products.
    關聯: Chemical Physics Letters 375(5-6), pp.670-675
    DOI: 10.1016/S0009-2614(03)00964-3
    显示于类别:[化學學系暨研究所] 期刊論文

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