密度泛函活性理论中的信息论方法（英文）
发布时间：2018-11-16 13:15
【摘要】：密度泛函活性理论(DFRT)运用简单的密度泛函探讨和定量化分子的反应活性,是近来发展起来的一个关于分子活性理论的新方法。在新近的文献中,这样的简单密度泛函的例子包括香农熵,费舍尔信息以及其它来自信息论中的密度泛函。本文综述了DFRT信息论方法的原理,包括物理信息极小原理、最小信息增益原理和信息守恒原理。总结了DFRT信息论方法在电子密度、形态密度和分子中的原子三种表述下的理论框架。此外,还介绍了运用信息论方法在定量描述空间位阻效应、亲电性、亲核性和区域选择性中的突出应用,以及对亲电芳香取代反应的邻对间位取代效应的起源和本质提供的一个全新诠释。最后简要地展望了该领域的几个可能的未来发展方向。
[Abstract]:The density functional activity theory (DFRT), which uses simple density functional theory to study and quantify the reaction activity of molecules, is a new method of molecular activity theory developed recently. In recent literature, examples of such simple density functional include Shannon entropy, Fisher information and other density functional from information theory. In this paper, the principle of DFRT information theory is reviewed, including the principle of minimum physical information, the principle of minimum information gain and the principle of information conservation. This paper summarizes the theoretical framework of DFRT information theory method under the three expressions of electron density, form density and atom in molecule. In addition, the prominent applications of the information theory method in the quantitative description of steric resistance, electrophilicity, nucleophilicity and regional selectivity are also introduced. And a new interpretation of the origin and essence of the ortho-metacentric substitution effect in the electrophilic aromatic substitution reaction. Finally, several possible future development directions in this field are briefly prospected.
【作者单位】： Research
【基金】：support from the Research Computing Center,University of North Carolina at Chapel Hill for accessing computing facilities
【分类号】：O641.1
，
本文编号：2335613
[Abstract]:The density functional activity theory (DFRT), which uses simple density functional theory to study and quantify the reaction activity of molecules, is a new method of molecular activity theory developed recently. In recent literature, examples of such simple density functional include Shannon entropy, Fisher information and other density functional from information theory. In this paper, the principle of DFRT information theory is reviewed, including the principle of minimum physical information, the principle of minimum information gain and the principle of information conservation. This paper summarizes the theoretical framework of DFRT information theory method under the three expressions of electron density, form density and atom in molecule. In addition, the prominent applications of the information theory method in the quantitative description of steric resistance, electrophilicity, nucleophilicity and regional selectivity are also introduced. And a new interpretation of the origin and essence of the ortho-metacentric substitution effect in the electrophilic aromatic substitution reaction. Finally, several possible future development directions in this field are briefly prospected.
【作者单位】： Research
【基金】：support from the Research Computing Center,University of North Carolina at Chapel Hill for accessing computing facilities
【分类号】：O641.1
，
本文编号：2335613
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