【摘要】 在CCSD(T)/6-311G(d,p)∥B3LYP/6-311G(d,p)水平上给出了反应C2H3+NO2的详细势能面信息,并列出了中间体和过渡态的几何构型.通过深入分析反应路径及反应机理,得到5个能量可行的产物和6条反应通道,其中产物C2H3O+NO的形成更有利,而产物CH2CO+HNO则是次要产物,其他产物在通常条件下可以忽略.更多还原

【Abstract】 The detail singlet potential energy surface of the C2H3+NO2 system is investigated at the B3LYP and CCSD(T)(single-point)levels with 6-311G(d,p)basis set to study the possible reaction mechanism of C2H3 with NO2.Possible energetically allowed reaction pathways leading to various low-lying dissociation products are obtained.From the reactant C2H3+NO2,two associated adducts C2H3(NO2)and C2H3(ONO)can be formed barrierlessly.The most favorable channel is the direct dissociation of the adduct C2H3(ONO) to the product C2H3O+NO and the product CH2O+HONO is less important comparatively.更多还原