Acta Phys. -Chim. Sin. ›› 2016, Vol. 32 ›› Issue (1): 98-118.doi: 10.3866/PKU.WHXB201510302

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Information-Theoretic Approach in Density Functional Reactivity Theory

Shu-Bin LIU*()   

  • Received:2015-10-02 Published:2016-01-13
  • Contact: Shu-Bin LIU


Density functional reactivity theory (DFRT) is a recent endeavor to appreciate and quantify molecular reactivity with simple density functionals. Examples of such density functionals recently investigated in the literature included Shannon entropy, Fisher information, and other quantities from information theory. This review presents an overview on the principles of the information-theoretic approach in DFRT, including the extreme physical information principle, minimum information gain principle, and information conservation principle. Three representations of this approach with electron density, shape function, and atoms-in-molecules are also summarized. Moreover, their applications in quantifying steric effect, electrophilicity, nucleophilicity, and regioselectivity are highlighted, so are the recent results in a completely new understanding about the nature and origin of ortho/para and meta group directing phenomena in electrophilic aromatic substitution reactions. A brief outlook of a few possible future developments is discussed at the end.

Key words: Shannon entropy, Fisher information, Density functional reactivity theory, Steric effect, Electrophilicity, Nucleophilicity, Regioselectivity, Ortho/para and meta group directing effect