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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。
Theory of Density Functional Activity (DFRT) The use of simple density functional theory to explore and quantify the reactivity of molecules is a recent development of a new approach to molecular activity theory. In the recent literature, examples of such simple density functionalities include Shannon entropy, Fisher’s information, and other density functional terms from information theory. This paper summarizes the principles of DFRT information theory methods, including the principle of minimal information, the principle of minimum information gain and the principle of information conservation. The theoretical framework of the DFRT information theory is summarized under three states of electron density, density of states and molecules. In addition, the prominent applications of information theory in the quantitative description of steric hindrance, electrophilicity, nucleophilicity and regioselectivity as well as the origin and essence of the ortho-para-position substitution effect on electrophilic aromatic substitution reactions A new interpretation is provided. Finally, a brief overview of the field of several possible future development.