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采用密度泛函理论(DFT)B3LYP方法在6-311++G(d,p)水平下研究了CF2ClBr与O(1D)反应的机理,并在QCISD(T)/6-311++G(d,p)/B3LYP/6-311++G(d,p)水平上进行了单点能校正.结果表明,该反应存在6种可能的反应途径,是一个多步反应过程,研究中共找到了6个过渡态和10个中间体,并通过振动分析加以确认.从能量上看,反应物的能量最高,而反应中的其它各驻点的能量都有所降低,是一个放热过程,所以该反应容易进行,其中生成产物CF2O(BrCl)的通道放热最多,势垒也不高,故在反应过程中具有最大的优势.该过程中有非常稳定的物质CF2O、1M2tran和1M2cis生成,这一点与实验研究相一致.
The mechanism of the reaction between CF2ClBr and O (1D) was studied at density of 6-311 ++ G (d, p) by density functional theory (DFT) B3LYP method. d, p) / B3LYP / 6-311 ++ G (d, p). The results show that there are 6 possible reaction pathways in this reaction, which is a multi-step reaction process. 6 transition states and 10 intermediates were identified and confirmed by vibration analysis.From the energetic point of view, the energy of the reactants is the highest, while the energy of other stationary sites in the reaction is reduced, which is an exothermic process, So the reaction is easy, in which the product of the product CF2O (BrCl) has the most exothermic channels and the low potential barrier, so it has the biggest advantage in the reaction process. The formation of CF2O, 1M2tran and 1M2cis, This is consistent with the experimental study.