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The reaction mechanism of CHF radical with HNCO was investigated by the B3 LYP method of density functional theory(DFT),while the geometries and harmonic vibration frequencies of reactants,intermediates,transition states and products were calculated at the B3LYP/6-311++G(**) level.In the temperature range of 100~2600 K,the statistical thermodynamics and Eyring transition state theory with Winger correction were used to study the thermodynamic and kinetic characters of the channel with low energy barrier.In addition,the analysis on the combining interaction between CHF radical and HNCO was performed by atom-in-molecules theory(AIM) and natural bond orbitals(NBO) analysis.The calculation results indicated that the reaction of CHF radical with HNCO had ten channels,and the channel of NH direct extraction(CHF + HNCO →IM6→TS7→IM7→CHFNH + CO) in singlet state was the main channel with low potential energy and high equilibrium constant and reaction rate constant.CHFNH and CO were the main products.
The reaction mechanism of CHF radical with HNCO was investigated by the B3 LYP method of density functional theory (DFT), while the geometries and harmonic vibration frequencies of reactants, intermediates, transition states and products were calculated at the B3LYP / 6-311 ++ G (**) level.In the temperature range of 100 ~ 2600 K, the statistical thermodynamics and Eyring transition state theory with Winger correction were used to study the thermodynamic and kinetic characters of the channel with low energy barrier. In addition, the analysis on the combining interaction between CHF radical and HNCO was performed by atom-in-molecules theory (AIM) and natural bond orbitals (NBO) analysis. The calculation results indicated that the reaction of CHF radical with HNCO had ten channels, and the channel of NH direct extraction (CHF + HNCO → IM6 → TS7 → IM7 → CHFNH + CO) in singlet state was the main channel with low potential energy and high equilibrium constant and reaction rate constant. CHNNH and CO were the main products.