Single water-molecule catalysis in the glyoxal + OH reaction under tropospheric conditions: Fact or fiction? A quantum chemistry and pseudo-second order computational kinetic study

Iuga C.; Alvarez-Idaboy J.R.; Vivier-Bunge A.

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Single water-molecule catalysis in the glyoxal + OH reaction under tropospheric conditions: Fact or fiction? A quantum chemistry and pseudo-second order computational kinetic study

机译：对流层条件下乙二醛+ OH反应中的单水分子催化：事实还是虚构？量子化学与拟二阶计算动力学研究

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In this work we analyze the effect of a single water molecule on the glyoxal + OH reaction, using quantum chemistry and computational kinetics calculations in a pseudo-second order mechanism, taking into account average atmospheric water concentrations and temperatures. We show that, although the formation of a hydrogen bonded glyoxal-water complex decreases the energy of the transition state barrier, the concentration of this complex is much too small to be relevant, and consequently a reaction rate enhancement by a single-water-molecule catalysis does not occur under tropospheric conditions.

机译：在这项工作中，我们使用量子化学和拟二级动力学机制中的计算动力学计算方法，考虑了平均大气中的水浓度和温度，分析了单个水分子对乙二醛+ OH反应的影响。我们表明，尽管形成氢键的乙二醛-水配合物会降低过渡态势垒的能量，但该配合物的浓度实在太小而无足轻重，因此单水分子的反应速率提高了在对流层条件下不会发生催化作用。

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《Chemical Physics Letters》 |2010年第3期|共5页
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Iuga C.; Alvarez-Idaboy J.R.; Vivier-Bunge A.;
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1. Single water-molecule catalysis in the glyoxal + OH reaction under tropospheric conditions: Fact or fiction? A quantum chemistry and pseudo-second order computational kinetic study [J] . Iuga C., Alvarez-Idaboy J.R., Vivier-Bunge A. Chemical Physics Letters . 2010,第1a3期

机译：对流层条件下乙二醛+ OH反应中的单水分子催化：事实还是虚构？量子化学与拟二阶计算动力学研究
2. Mechanism and kinetics of the reaction of OH radicals with glyoxal and methylglyoxal: A quantum chemistry plus CVT/SCT approach [J] . Galano A, Alvarez-Idaboy JR, Ruiz-Santoyo ME, Chemphyschem: A European journal of chemical physics and physical chemistry . 2004,第9期

机译：OH自由基与乙二醛和甲基乙二醛反应的机理和动力学：量子化学加CVT / SCT方法
3. Night-time tropospheric chemistry of the unsaturated alcohols (Z)-pent-2-en-1-ol and pent-1-en-3-ol: Kinetic studies of reactions of NO_3 and N_2O_5 with stress-induced plant emissions [J] . Christian Pfrang, Maria T. Baeza Romero, Beatriz Cabanas, Atmospheric environment . 2007,第8期

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Single water-molecule catalysis in the glyoxal + OH reaction under tropospheric conditions: Fact or fiction? A quantum chemistry and pseudo-second order computational kinetic study

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