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吡咯与OH反应机理和动力学研究

Mechanistic and Kinetic Study of Pyrrole + OH Reaction
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摘要 运用量子化学方法研究了吡咯(C_4H_5N)与OH反应的反应机理和动力学性质.采用M06-2X/6-311++G(d,p)方法进行了几何构型的优化.基于M06-2X/6-311++G(d,p)方法优化的几何构型,采用CCSD(T)/cc-p VTZ方法进行了单点能的计算.标题反应存在氢提取和加成/消除两种反应机理.利用RRKM-TST理论研究了总反应速率和分支反应速率随温度和压力的变化关系.研究结果表明加成/消除是最主要的反应途径,并且P2是预测的主要的产物.计算的速率常数与实验值吻合的很好.计算结果表明,在T1 000 K时,形成IM1是最要的反应通道;在T≥1 200 K时,P2是最主要的产物. The reaction of OH with pyrrole( C4H5N) was investigated using various quantum chemistry methods. The geometries were optimized at the M06-2X/6-311 + + G( d,p) level. The single point energies were calculated using CCSD( T)/cc-p VTZ method based on the M06-2X/6-311 + + G( d,p) optimized geometries.Both H-abstraction and addition/elimination mechanism were investigated. The overall and individual rate constants were studied using the TST-RRKM method over a wide range oftemperatures and pressures. It was predicted that addition/elimination was the dominant pathways,and P2 was the major products. The calculated rate constants were in good agreement with the experimental data. The rate constant calculations revealed that the only dominant reaction routewas the formation of IM1 at temperaturesbelow 1000 K. However,the formation of P2 channel became dominant at high temperatures( 1 200-3 000 K).
出处 《绵阳师范学院学报》 2017年第8期10-18,共9页 Journal of Mianyang Teachers' College
关键词 OH自由基 吡咯 反应机理 速率常数 势能面 OH radical Pyrrole reaction mechanism rate constants potential energy surface
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