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首页> 外文期刊>RSC Advances >An experimental and theoretical study of the kinetics of the reaction between 3-hydroxy-3-methyl-2-butanone and OH radicals
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An experimental and theoretical study of the kinetics of the reaction between 3-hydroxy-3-methyl-2-butanone and OH radicals

机译：3-羟基-3-甲基-2-丁酮和oh基团反应动力学的实验与理论研究

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摘要

Absolute experimental and theoretical rate constants are determined for the first time for the reaction of 3-hydroxy-3-methyl-2-butanone (3H3M2B) with OH radicals as a function of temperature. Experimental studies were carried out over the temperature range of 277 to 353 K and the pressure range of 5 to 80 Torr, by using a cryogenically cooled cell coupled to the PLP-LIF technique. OH radicals were generated for the first time from the photodissociation of the reactant 3H3M2B at 266 nm and the OH formation yield in 3H3M2B photolysis at 266 nm was measured under our experimental conditions. In addition, the reaction of 3H3M2B with OH radicals was studied theoretically by using the Density Functional Theory (DFT) method under three hydrogen abstraction pathways. According to these calculations, H-atom abstraction occurs more favourably from the methyl group adjacent to the hydroxyl group with a small barrier height. The calculated theoretical rate constants are in good agreement with the experimental data over the temperature range of 278 to 1000 K. No significant temperature dependence can be observed although a very slight effect was observed within the error bars.
机译：绝对实验和理论速率常数是第一次测定3-羟基-3-甲基-2-丁酮（3H3M2B）与OH基团的反应作为温度的函数的反应。通过使用耦合到PLP-LIF技术的低温冷却的细胞，在277至353k和5至80托的压力范围内进行实验研究。在266nm处，首次从反应物3H3M2B的光解离产生哦基团，在我们的实验条件下测量3H3M2B光解的OH形成产率。此外，通过使用三种氢抽取途径下使用密度泛函理论（DFT）方法，从理论上研究了3H3M2B与OH基团的反应。根据这些计算，H-原子抽象从邻近羟基的甲基具有小屏障高度的甲基发生。计算出的理论速率常数与在278至1000k的温度范围内的实验数据吻合良好。尽管在误差条内观察到非常轻微的效果，但不能观察到显着的温度依赖性。

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