量子化学模型方法在机械力化学中的应用  

Application of Quantum Chemical Modeling Methods in Mechanochemistry

作　　者：王川 王晓晶[2] 郭妍 Wang Chuan;Wang Xiaojing;Guo Yan(School of Ecology&Environment,Inner Mongolia University,Hohhot,010021;School of Chemistry&Chemical Engineering,Inner Mongolia University,Hohhot,010021)

机构地区：[1]内蒙古大学生态与环境学院,呼和浩特010021 [2]内蒙古大学化学与化工学院,呼和浩特010021

出　　处：《化学通报》2023年第9期1097-1102,共6页Chemistry

基　　金：内蒙古自然科学基金项目(2021MS05054);高等学校创新团队发展计划项目(NMGIRT2321)资助。

摘　　要：机械力化学作为一种无需溶剂的绿色化学技术得到广泛关注。然而,机械力化学反应机制需要从原子和分子尺度上深入理解力诱导的化学反应。在过去的20年中,量子化学模型方法在机械力化学机理研究中得到广泛应用,高精度量化计算可得到外力下变形分子的几何结构、能量、过渡态等诸多性质。本文介绍了目前机械力化学领域的主流量子化学模型的基本原理,同时也关注了这些模型方法在软件上的具体实现,并借助典型的案例阐述了量子化学模型在解释机械力化学机理中的作用与价值。Mechanochemistry has been widely concerned as a solvent-free green chemical technology.However,mechanochemical reaction mechanism requires a deep understanding of force-induced chemical reactions at atomic and molecular scales.In the past two decades,quantum chemical modeling method has been widely used in mechanochemical mechanism research.High precision calculation can obtain the geometric structure,energy,transition state,reaction rate and many other properties of deformed molecules under external forces.This paper introduces the basic principles of the mainstream quantum chemical methods in the field of mechanochemistry,and also pays attention to the implementation of the model methods with quantum chemistry softwares,and expounds the role and value of the quantum chemical model in explaining the mechanochemistry mechanism with the help of typical reaction cases.

关 键 词：机械力化学 量子化学 几何约束模拟外力模型 力修正势能面模型 扩展的净水压力场模型 

分 类 号：O641.121[理学—物理化学]