Abstract

As structural descriptors in chemistry, indices based of information entropy are widely used. The change in information entropy in a chemical reaction is calculated as the difference of the values for the ensemble of products and the ensemble of reactants. In this work, for a generalized scheme of a catalytic reaction, analytical expressions were derived that relate the information entropy change in it with the parameters of individual steps and the corresponding overall equation. It was found that the sum of the parameters of individual steps is proportional to the information entropy change in the formal noncatalytic reaction, and the coefficient of proportionality is the fraction of atoms contained in reacting (forming) molecules of the ensemble of reactants (or products).

中文翻译：

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催化反应的信息熵

摘要

作为化学中的结构描述符，基于信息熵的指数被广泛使用。化学反应中信息熵的变化计算为产物集合和反应物集合值的差。在这项工作中，对于催化反应的广义方案，推导了解析表达式，将其中的信息熵变化与各个步骤的参数和相应的整体方程联系起来。研究发现，各个步骤的参数之和与正式非催化反应中的信息熵变化成正比，比例系数是反应物（或产物）整体的反应（形成）分子中所含原子的分数）。