Development and applications of reaction density functional theory

doi:10.11949/0438-1157.20201860

Abstract

Abstract:

It is an important issue in green chemistry to improve the selectivity and conversion rate of chemical reactions. Most chemical reactions occur in solution. Solvent plays an important role in determining reaction rate, equilibrium process, and the reaction mechanism. Theories and methods that could describe solvent effect quantitatively in molecular scale are still lacking. This review collects the theoretical models developed in recent years and highlights the reaction density functional theory (RxDFT) recently proposed by our group. The applications of RxDFT in the aqueous solution, organic solution, interfacial system, and confined system are introduced. The effects of different reacting environments on the free energy profiles of chemical reaction are analyzed, and the mechanisms of solvent effect are summarized. In addition, the construction of self-consistent reaction density functional theory (sc-RxDFT), reaction-diffusion coupling, polymer reaction density functional theory, and the application of RxDFT in the screening of reacting solvents, interface reactions and electrolyte design for electrochemistry batteries are prospected.

Key words: green chemistry, chemical reaction, density functional theory, solvent, thermodynamics

摘要：

提高化学反应的选择性和转化率是发展绿色化学的重要内容。大部分化学反应都在溶液中发生，溶剂对于反应速率、平衡过程甚至反应机理都有重要的影响。溶剂效应对化学反应影响的理论研究比较缺乏。综述了近年来发展的理论模型及最近本课题组提出的反应密度泛函理论，分别介绍了反应密度泛函理论在水相、有机相、界面体系和限域体系中的应用，分析了不同反应溶剂结构对化学反应自由能分布的影响，总结了溶剂效应的影响机制，最后展望了自洽反应密度泛函理论的构建、反应-扩散耦合研究、聚合物反应密度泛函理论及反应密度泛函理论在反应溶剂筛选、界面反应和电解液设计中的应用。

关键词: 绿色化学, 化学反应, 密度泛函理论, 溶剂, 热力学

CLC Number:

TQ 03-3

TANG Weiqiang, XIE Peng, XU Xiaofei, ZHAO Shuangliang. Development and applications of reaction density functional theory[J]. CIESC Journal, 2021, 72(2): 633-652.

唐伟强, 谢鹏, 徐小飞, 赵双良. 反应密度泛函理论的构建与初步应用[J]. 化工学报, 2021, 72(2): 633-652.

Figures/Tables 13

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