Theoretical Study on the Reaction Mechanism of CH2F Radical with HNCO
- Received Date: 2005-12-19
- CH2F radical, Isocyanic acid, Reaction mechanism, Activation barrier /
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.
|Citation:||Lai-cai Li, Jing Shang, Jun-ling Liu. Theoretical Study on the Reaction Mechanism of CH2F Radical with HNCO[J]. Chinese Journal of Chemical Physics , 2006, 19(5): 451-456. doi: 10.1360/cjcp2006.19(5).451.6|