The mechanism and kinetic for the reaction of Pyrrole + O(³P) has been investigated using CCSD(T)/cc-pVDZ//M06-2X/6-311++G(d,p) method in combine with multichannel RRKM-TST calculation. The title reaction included three manners, namely, α-C-addition, β-C-addition, and direct H-abstraction. The rate constants and branching ratios for nine product channels are calculated. It is predicted that the total rate coefficients vary with temperature, and exhibit strong positive temperature dependence. The stabilization of IM1 dominated the reaction at T≤ 350 K; the formation of P1 + H by H-elimination from IM1 is dominant at higher temperature. Moreover, the total rate coefficients are not affected by pressure.

使用CCSD（T）/ cc-pVDZ // M06-2X / 6-311 ++ G（d，p）方法结合多通道RRKM，研究了吡咯+ O（³ P）反应的机理和动力学-TST计算。标题反应包括α-C加成，β-C加成和直接H-提取三种方式。计算出九个产品通道的速率常数和分支比。可以预料，总速率系数会随温度而变化，并且表现出很强的正温度依赖性。在T≤350 K时，IM1的稳定性决定了反应的稳定性。在较高的温度下，通过从IM1消除H形成P1 + H占主导地位。而且，总速率系数不受压力的影响。