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- W2953381401 abstract "Electron delocalization is a fundamental concept in chemistry. It is deeply rooted in many important chemical phenomena e.g. aromaticity, conjugation and the reactivity of a vast number of inorganic, organometallic and organic compounds. This review focuses on those theoretical studies in which electron delocalization indicators provide valuable insigths in the understanding of electrophilic aromatic substitutions. The considered approaches to deal with electron delocalization include primarily the quantum theory of atoms in molecules but also briefly the analysis of the electron localization function, the topography of the molecular electrostatic potential, the anisotropy of the induced current density and GIAO-derived charge delocalization modes. We go over the characterization of the electron delocalization in the most important intermediates of the electrophilic aromatic substitutions namely the Wheland intermediates and the π complexes formed by aromatic molecules and electrophiles. Then we discuss the relation between aromaticity and electrophilic aromatic substitutions. Finally, we give an account of the importance of the electron delocalization in the effect of the substituents on the regiochemistry and reactivity of an aromatic molecule towards an electrophilic attack. Besides reviewing the literature in an extensive way, it is our hope that this review will suggest directions of further progress in the field. Keywords: Electron delocalization, eletrophilic aromatic substitution, atoms in molecules, electron localization function, induced current density, GIAO charge delocalization modes, Electrophilic aromatic substitutions (EAS), Hückel molecular orbital theory, Bifurcation Analysis, Anisotropy, ARENIUM IONS, Benzenium Cation, B3LYP, AIM theory, ellipticity" @default.
- W2953381401 created "2019-06-27" @default.
- W2953381401 creator A5034384824 @default.
- W2953381401 date "2011-10-01" @default.
- W2953381401 modified "2023-09-23" @default.
- W2953381401 title "Application of Electron Delocalization Indicators in the Study of Electrophilic Aromatic Substitution Reactions" @default.
- W2953381401 doi "https://doi.org/10.2174/138527211797636183" @default.
- W2953381401 hasPublicationYear "2011" @default.
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