| CH2F自由基与HNCO反应机理的理论研究 |
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| 引用本文： | 李来才,尚静,刘俊伶.CH2F自由基与HNCO反应机理的理论研究[J].化学物理学报(中文版),2006,19(5):451-456. |
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| 作者姓名： | 李来才 尚静 刘俊伶 |
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| 摘 要： |
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| 关 键 词： | CH2F自由基 反应机理 活化能 |
Theoretical Study on the Reaction Mechanism of CH2F Radical with HNCO |
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| Lai-cai Li,Jing Shang,Jun-ling Liu.Theoretical Study on the Reaction Mechanism of CH2F Radical with HNCO[J].化学物理学报(中文版),2006,19(5):451-456. |
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| Authors: | Lai-cai Li Jing Shang Jun-ling Liu |
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| Abstract: | 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. |
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| Keywords: | HNCO CH2F radical Isocyanic acid Reaction mechanism Activation barrier |
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