密度泛函活性理論中的信息論方法（英文）
發(fā)布時間：2018-11-16 13:15
【摘要】：密度泛函活性理論(DFRT)運用簡單的密度泛函探討和定量化分子的反應(yīng)活性,是近來發(fā)展起來的一個關(guān)于分子活性理論的新方法。在新近的文獻中,這樣的簡單密度泛函的例子包括香農(nóng)熵,費舍爾信息以及其它來自信息論中的密度泛函。本文綜述了DFRT信息論方法的原理,包括物理信息極小原理、最小信息增益原理和信息守恒原理�？偨Y(jié)了DFRT信息論方法在電子密度、形態(tài)密度和分子中的原子三種表述下的理論框架。此外,還介紹了運用信息論方法在定量描述空間位阻效應(yīng)、親電性、親核性和區(qū)域選擇性中的突出應(yīng)用,以及對親電芳香取代反應(yīng)的鄰對間位取代效應(yīng)的起源和本質(zhì)提供的一個全新詮釋。最后簡要地展望了該領(lǐng)域的幾個可能的未來發(fā)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.
【作者單位】： Research
【基金】：support from the Research Computing Center,University of North Carolina at Chapel Hill for accessing computing facilities
【分類號】：O641.1
，
本文編號：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.
【作者單位】： Research
【基金】：support from the Research Computing Center,University of North Carolina at Chapel Hill for accessing computing facilities
【分類號】：O641.1
，
本文編號：2335613
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