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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Reaction kinetics of hydrogen addition reactions to methyl butenoate
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Reaction kinetics of hydrogen addition reactions to methyl butenoate

机译：氢添加反应动力学对丁丁酸甲酯的反应

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摘要

To investigate the kinetics of hydrogen addition reactions of unsaturated methyl esters, we selected two representative molecules that are isomers with C & xe001;C double bonds at different locations, i.e. methyl 2-butenoate and methyl 3-butenoate for study. An appropriate quantum chemical method was determined to compute the potential energy surfaces. The high-pressure limit rate constants were computed by applying multi-structural canonical variational transition state theory including tunneling by the multi-dimensional small-curvature tunneling approximation. The master equation analysis was followed to study the pressure-dependence of the rate constants of H addition and the subsequent dissociation reactions. The results show that it is easier for the H atom to add to the C & xe001;C than to the C & xe001;O bond because of the lower barrier heights, and the hydrogen addition reactions are faster for both methyl 2-butenoate and methyl 3-butenoate, except that the hydrogen abstraction is dominant at above 1700 K for methyl 2-butenoate. Using our computed rate constants, the prediction for methyl propanoate mole fraction agreed better with experimental data of methyl 2-butenoate combustion.
机译：为了研究不饱和的甲基酯的氢加成反应的动力学，我们选择了两个可与C＆xe001异构体代表的分子;在不同位置C双键，即甲基-2-丁烯酸乙酯和甲基-3-丁烯酸乙酯进行研究。确定一个适当的量子化学方法来计算势能面。高压极限速率常数通过应用多结构正则变分过渡态理论包括由多维小曲率隧道掘进近似计算。主方程分析其次，研究小时加入的速率常数和随后的离解反应的压力依赖性。结果表明，它是H原子更容易添加到C＆xe001;下比向C＆xe001;因为较低的势垒高度的O键，氢加成反应更快两个甲基-2-丁烯酸乙酯和甲基-3-丁烯酸乙酯，除了夺氢是显性在高于1700 K代表甲基-2-丁烯酸乙酯。使用我们的计算的速率常数，对于丙酸甲酯的摩尔分数的预测用甲基-2-丁烯酸乙酯的燃烧实验数据一致更好。

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