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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Ab Initio Study of Radical Addition Reactions: Addition of a Primary Ethylbenzene Radical to Ethene(I)
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Ab Initio Study of Radical Addition Reactions: Addition of a Primary Ethylbenzene Radical to Ethene(I)

机译：自由基加成反应的从头算研究：乙乙基自由基向乙烯的加成反应（I）

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摘要

Ab initio density functional theory calculations have been carried out on a model reaction involved in coke formation during the thermal cracking of hydrocarbons, namely, the addition of the ethylbenzene radical to ethene. This study enables one to get more microscopic insight into the mechanistic and kinetic aspects of the reaction. A profound ab initio conformational analysis of the formed products, reactants, and transition states is made. The impact of internal rotations on the two kinetic parameters deduced from transition state theory (TST), the impact of internal rotations on the two kinetic parameters deduced from transition state theory (TST), the activation energy and the preexponential factor, has been studied in detail. Furthermore, we report on the various components the microscopic partition functions. Internal rotations play a dominant role in the reaction mechanism, and their impact on the preexponential factor is large. Hence, a very accurate handling of internal rotations is of crucial importance. We present a new algorithm to extract exactly on a quantum mechanical basis the partition functions of the internal rotations. The calculations as presented here are especially important for complex reaction schemes, for which experimental data are not always available.
机译：从头算密度泛函理论计算是针对烃热裂解过程中涉及焦炭形成的模型反应进行的，即将乙苯自由基加成至乙烯中。这项研究使人们可以更深入地了解反应的机理和动力学方面。对形成的产物，反应物和过渡态进行了深刻的从头开始的构象分析。研究了内旋对过渡态理论（TST）推导的两个动力学参数的影响，内旋对过渡态理论（TST）推导的两个动力学参数，活化能和指数前因子的影响。详情。此外，我们报告了各种组件的微观分区功能。内旋在反应机理中起主要作用，并且它们对指数前因子的影响很大。因此，非常精确地处理内部旋转至关重要。我们提出了一种新的算法，可以在量子力学的基础上精确地提取内部旋转的分配函数。对于复杂的反应方案而言，此处介绍的计算尤其重要，因为对于这些方案而言，实验数据并非始终可用。

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