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    Please use this identifier to cite or link to this item: http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/25394

    Title: Theoretical study of the reaction mechanism of boron atom with carbon dioxide
    Authors: Chin, Chih-hao;Mebel, Alexander M.;Hwang, Der-yan;黃德彥
    Contributors: 淡江大學化學學系
    Date: 2003-07-10
    Issue Date: 2009-12-01
    Publisher: Elsevier
    Abstract: 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.
    Relation: Chemical Physics Letters 375(5-6), pp.670-675
    DOI: 10.1016/S0009-2614(03)00964-3
    Appears in Collections:[Graduate Institute & Department of Chemistry] Journal Article

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