Abstract
This study focuses on the possibility of the reaction of BOH (1A') with CH2 (3B1) through a general description of the reaction mechanism at CCSD(T)/aug-cc-PVTZ//MP2/aug-cc-pVTZ and CCSD(T)/aug-cc-PVTZ//B3LYP-D3/aug-cc-PVTZ levels of theory. The reaction mechanism and kinetics were studied in the gas phase in a broad range of temperature (300 to 3000 K) and pressure (0.1 to 2000 Torr). The steady-state approximation and RRKM calculations (RRKM-SSA) were employed to evaluate the reaction kinetics and calculate Arrhenius parameters. We found that the rate coefficient of the title reaction is independent of pressure and temperature-dependent. The major product of the reaction at 400 K is cyc-CH(O)B + H2 and the most stable specie on the potential energy surface is CH3BO. The total rate constant expression for the title reaction in the temperature range of 300 to 3000 K is kTotal=1∙97×10-11×T0∙15exp(-11∙95kJmol-1/RT).
Published Version
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