摘要
UMP2 method was performed to study the reaction mechanism of CH2 with HNCO.The geometrical configurations of reactants,intermediates,transition states and products were optimized by UMP2 method at the 6-311++G（d,p）level.The energies of stationary points along the pathways were calculated at QCISD（T）/6-311++G（d,p）.Intermediates and transition states were confirmed by the results of vibration analysis and IRC calculation.From the results of the reaction mechanism of CH2 with HNCO,it is shown that in this reaction there exist three pathways,which are CH2（S）+HNCO→IM1→TS1→CH3+NCO;CH2（S）+HNCO→IM2→TS2→CH2CONH,CH2（T）+HNCO→IM3→TS3→CH2NH+CO,and CH2（T）+HNCO→IM3→TS3→CH2NH+CO.
UMP2 method was performed to study the reaction mechanism of CH_2 with HNCO.The geometrical configurations of reactants,intermediates,transition states and products were optimized by UMP2 method at the 6-311++G(d,p)level.The energies of stationary points along the pathways were calculated at QCISD(T)/6-311++G(d,p).Intermediates and transition states were confirmed by the results of vibration analysis and IRC calculation.From the results of the reaction mechanism of CH_2 with HNCO,it is shown that in this reaction there exist three pathways,which are CH_2(S)+HNCO→IM1→TS1→CH_3+NCO;CH_2(S)+HNCO→IM2→TS2→CH_2CONH,CH_2(T)+HNCO→IM3→TS3→CH_2NH+CO,and CH_2(T)+HNCO→IM3→TS3→CH_2NH+CO.
出处
《化学研究与应用》
CAS
CSCD
北大核心
2004年第4期517-518,521,共3页
Chemical Research and Application
基金
四川省科技厅资助项目
四川省教育厅重点资助项目
关键词
反应机理
过渡态
活化能
HNCO
reaction mechanism
transition state
activation energy
HNCO
