Theoretical study of the reaction mechanism of boron atom with carbon dioxide

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.