The reaction mechanism of CH2F radical with HNCO was investigated by density functional theory （DFT） at the B3LYP/6-311＋＋G（d,p） level. The geometries of the reactants, the intermediates, the transition states an...The reaction mechanism of CH2F radical with HNCO was investigated by density functional theory （DFT） at the B3LYP/6-311＋＋G（d,p） level. The geometries of the reactants, the intermediates, the transition states and the products were optimized. The transition states were verified through the vibration analysis. The relative energies were calculated at the QCISD（T）/6-311＋＋G^＊＊//B3LYP/6-311＋＋G（d,p） level. Seven feasible reaction pathways of the reaction were studied. The results indicate that the pathway （5） is the most favorable to occur, so it is the main pathway of the reaction.展开更多
基金Ⅵ. ACKN0WLEDGMENTS This work was supported Natural Science Foundation by the Sichuan Province （No.05JY029-038-2） and the Sichuan Province Youth Science Foundation （No.04ZQ026-043）.
文摘The reaction mechanism of CH2F radical with HNCO was investigated by density functional theory （DFT） at the B3LYP/6-311＋＋G（d,p） level. The geometries of the reactants, the intermediates, the transition states and the products were optimized. The transition states were verified through the vibration analysis. The relative energies were calculated at the QCISD（T）/6-311＋＋G^＊＊//B3LYP/6-311＋＋G（d,p） level. Seven feasible reaction pathways of the reaction were studied. The results indicate that the pathway （5） is the most favorable to occur, so it is the main pathway of the reaction.
