Computational Study on the Kinetics and Mechanism of the Carbaryl + OH Reaction

Claudia Zavala-Oseguera; Annia Galano; Gabriel Merino

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Computational Study on the Kinetics and Mechanism of the Carbaryl + OH Reaction

机译：碳芳基+ OH反应动力学及机理的计算研究

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Carbaryl is released into the atmosphere as a spray drift immediately following the application. In order to evaluate its fate in the atmosphere, a computational study on the kinetics of the OH radical reaction with carbaryl is presented. Different reaction paths are studied at the M05-2X/6-311++G(d,p) level. A complex mechanism involving the formation of a stable reactant complex is proposed and the temperature dependence of the rate coefficients is studied in the 280? 650 K temperature range. The principal degradation path is the hydroxyl radical addition to naphthalene, but hydrogen abstractions from the methyl group are identified as a secondary significant path. The rate coefficients, computed using the conventional transition state theory, reproduce quite well the scarce experimental data available.

机译：施药后，立即将芳基以喷雾漂移的形式释放到大气中。为了评估其在大气中的命运，对OH自由基与西芳基反应的动力学进行了计算研究。在M05-2X / 6-311 ++ G（d，p）级别研究了不同的反应路径。提出了形成稳定的反应物络合物的复杂机理，并在280？内研究了速率系数的温度依赖性。 650 K温度范围。主要的降解途径是萘中羟基的加成，但甲基中的氢被认为是次要的重要途径。使用常规过渡态理论计算出的速率系数可以很好地再现可用的稀缺实验数据。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2014年第36期|共6页
作者
Claudia Zavala-Oseguera; Annia Galano; Gabriel Merino;
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正文语种 eng
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Study; Kinetics; Mechanism;

机译：学习;运动学;机制;

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1. Computational Study on the Kinetics and Mechanism of the Carbaryl + OH Reaction [J] . Claudia Zavala-Oseguera, Annia Galano, Gabriel Merino The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2014,第36期

机译：碳芳基+ OH反应动力学及机理的计算研究
2. Computational studies on the kinetics and mechanisms for NH3 reactions with ClOx (x=0-4) radicals [J] . Xu ZF, Lin MC The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2007,第4期

机译：ClOx（x = 0-4）自由基与NH3反应的动力学和机理的计算研究
3. Computational studies on the kinetics and mechanisms for NH3 reactions with ClOx (x=0-4) radicals [J] . Xu ZF, Lin MC The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2007,第4期

机译：ClOx（x = 0-4）自由基与NH3反应的动力学和机理的计算研究
4. A Computational Study on the Kinetics and Mechanisms for HCO Reactions with HNO, HONO and HNOH [C] . Z. F. Xu, M. C. Lin Joint Meeting of the U.S. Sections of the Combustion Institute . 2005

机译：HNO，Hono和HNOH的HCO反应动力学和机制的计算研究
5. Crystallographic, Kinetic and Computational Studies on the Reaction Mechanism of Xanthine Oxidoreductase [D] . Cao, Hongnan 2011

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6. Kinetics and mechanism of catalysis by proteolytic enzymes. 2. Kinetic studies of thrombin-catalysed reactions and their modification by bile salts and other detergents [O] . E. F. Curragh, D. T. Elmore 1964

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7. Computational Studies on the Kinetics and Mechanisms for NH3 Reactions with ClOx (x = 0-4) Radicals [O] . -1

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Computational Study on the Kinetics and Mechanism of the Carbaryl + OH Reaction

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