CH_3+HNCO反应机理的理论研究  

Theoretical study on the reaction mechanism of the radical CH_3 with molecular HNCO

作　　者：徐伯华[1] 李来才[2] 

机构地区：[1]涪陵师范学院化学系,重庆涪陵408000 [2]四川师范大学化学系,四川成都610066

出　　处：《化学研究与应用》2003年第3期407-408,共2页Chemical Research and Application

摘　　要：The reaction of the CH3 radical with molecular HNCO was examined using MP2 method at the 6311++g**basis set level.The geometry configures of reactants,intermediates,transition states and products were optimized.The result shows that the reaction CH3+HNCO→CH4+NCO is an absorbing hydrogen atomprocess,and there is a hydrogenbond complex(M) produced by the interaction of reactants,the energy of which is 813kJ/mol,less than that of the reactants.The reaction of the CH3 radical with molecular HNCO was examined using MP2 method at the 6311++g**basis set level.The geometry configures of reactants,intermediates,transition states and products were optimized.The result shows that the reaction CH3+HNCO→CH4+NCO is an absorbing hydrogen atomprocess,and there is a hydrogenbond complex(M) produced by the interaction of reactants,the energy of which is 813kJ/mol,less than that of the reactants.

关 键 词：CH3 HNC0 反应机理 理论研究 异氰酸 自由基反应 从头算方法 氢键复合物 分解反应 甲基自由基 

分 类 号：O623.763[理学—有机化学] O643.1[理学—化学]