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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Mechanistic and kinetic study of CF _3CH=CH _2 + OH reaction
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Mechanistic and kinetic study of CF _3CH=CH _2 + OH reaction

机译：CF _3CH = CH _2 + OH反应的机理和动力学研究

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摘要

The potential energy surfaces of the CF _3CH=CH _2 + OH reaction have been investigated at the BMC-CCSD level based on the geometric parameters optimized at the MP2/6-311++G(d,p) level. Various possible H (or F)-abstraction and addition/elimination pathways are considered. Temperature- and pressure-dependent rate constants have been determined using Rice-Ramsperger-Kassel-Marcus theory with tunneling correction. It is shown that IM1 (CF _3CHCH _2OH) and IM2 (CF _3CHOHCH _2) formed by collisional stabilization are major products at 100 Torr pressure of Ar and in the temperature range of T < 700 K (at P = 700 Torr with N _2 as bath gas, T -900 K), whereas CH _2=CHOH and CF _3 produced by the addition/elimination pathway are the dominant end products at 700-2000 K. The production of CF _3CHCH and CF _3CCH _2 produced by hydrogen abstractions become important at T -2000 K. The calculated results are in good agreement with available experimental data. The present theoretical study is helpful for the understanding the characteristics of the reaction of CF _3CH=CH _2 + OH.
机译：基于在MP2 / 6-311 ++ G（d，p）级别优化的几何参数，在BMC-CCSD级别研究了CF _3CH = CH _2 + OH反应的势能面。考虑了各种可能的H（或F）提取和添加/消除途径。温度和压力相关的速率常数已使用带有隧道校正的莱斯-拉姆斯伯格-卡塞尔-马库斯理论确定。结果表明，在Ar的100 Torr压力和T <700 K的温度范围内（在P = 700 Torr且N _2为N时），通过碰撞稳定形成的IM1（CF _3CHCH _2OH）和IM2（CF _3CHOHCH _2）是主要产物。浴气体，T -900 K），而通过加/消除途径产生的CH _2 = CHOH和CF _3是700-2000 K时的主要最终产物。通过氢提取产生的CF _3CHCH和CF _3CCH _2变得重要在T -2000 K时。计算结果与可用的实验数据高度吻合。本理论研究有助于理解CF _3CH = CH _2 + OH的反应特性。

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