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在CCSD(T)/B3LYP/6-311G(d,p)//B3LYP/6-311G(d,p)+ZPE水平上对反应HCNO+OH进行了计算,建立了反应势能面,对反应中涉及到的6个中间体和12个过渡态都做了详尽的分析.详细阐明了理论上可能得到的7种产物:P1为H2O+CNO,P2为HCO+HNO,P3为HO2+HCN,P4为HONH+CO,P5为H2CO+NO,P6为H2NO+CO和P7为H2O+OCN,以及形成这些产物的各种反应通道.其中最主要通道为由反应物形成反式初始复合物,再连续经过2次1,3-氢迁移最终形成产物HONH+CO,该通道是一条热力学可行的反应通道.并且从反应物、中间体和产物的相对能量来看,此反应是典型的消除型反应.另外,直接的氢提取反应也是比较重要的反应通道.
The reaction of HCNO + OH with CCSD (T) / B3LYP / 6-311G (d, p) / B3LYP / 6-311G (d, p) + ZPE was carried out to establish the reaction potential energy surface. The six intermediates and 12 transition states involved are analyzed in detail.The seven theoretically possible products are elucidated in detail: P1 is H2O + CNO, P2 is HCO + HNO, P3 is HO2 + HCN, P4 Is HONH + CO, P5 is H2CO + NO, P6 is H2NO + CO and P7 is H2O + OCN, and the various reaction channels that form these products. The most important of these channels is the formation of trans-initial complexes from reactants, After two 1,3-hydrogen migration, HONH + CO is finally formed, which is a thermodynamically feasible reaction channel and is a typical elimination reaction when viewed from the relative energies of reactants, intermediates and products. In addition, direct hydrogen extraction reaction is also more important reaction channel.