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）l...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.展开更多
基金This work was financially supported by the National Key R&D Program of China(No.2021YFA1500100)the NSF of China(Grants 21821002,21772222,and 91956112)the S&TCSM of Shanghai(Grants 20XD1425100 and 20JC1417100).
文摘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.
