An Application of Mechanics to Chemistry: the Dynamic Behaviour of Coupled Chemical Reactions Compared to that of the Two-Body Oscillator

IF 16.4 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY Accounts of Chemical Research Pub Date : 2023-12-08 DOI:10.1007/s10953-023-01334-8

Fernando Secco, Tarita Biver

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Abstract

The dynamic behaviour of a chemical system made of two coupled reactions is compared with that of a mechanical system consisting of two oscillating bodies connected by springs. First, the principle of energy departure from equilibrium is employed to derive the motion equations of both systems. Subsequently, the relevant characteristic frequencies and the amplitude parameters are obtained and analysed in terms of “Normal Modes”. The results show that systems belonging to different branches of science can be analysed using the same methodologies. To elucidate the application of Normal Modes to chemistry, the dynamic analysis of a system consisting of a proton transfer reaction coupled to a complex formation reaction is described in the Supporting Information: the procedure enables the evaluation of rate constants, equilibrium constants and reaction enthalpies of a reacting chemical system made of two coupled reactions. The method is then extended to a cycle of three reactions.

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力学在化学中的应用：耦合化学反应的动态行为与二体振荡器的动态行为的比较

由两个耦合反应组成的化学系统的动态行为与由两个通过弹簧连接的摆动体组成的机械系统的动态行为进行了比较。首先，利用能量偏离平衡原理推导出两个系统的运动方程。随后，得到相关的特征频率和振幅参数，并根据 "正常模式 "对其进行分析。结果表明，属于不同科学分支的系统可以使用相同的方法进行分析。为了说明 "正态模态 "在化学中的应用，"辅助资料 "中描述了对质子转移反应与复合物形成反应耦合组成的系统进行动态分析的过程：该过程可以评估由两个耦合反应组成的化学反应系统的速率常数、平衡常数和反应热。该方法随后扩展到三个反应的循环。

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来源期刊

Accounts of Chemical Research 化学-化学综合

CiteScore

31.40

自引率

1.10%

发文量

312

审稿时长

2 months

期刊介绍： Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.

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