Unveiling the regioselectivity in electrophilic aromatic substitution reactions of deactivated benzenes through molecular electron density theory
Luís R. Domingo, Mar Ríos‐Gutiérrez, M. José Aurell
Abstract
Regioselectivity results from the slight polarization of the electron density and weak repulsive interactions appearing along the<italic>ortho</italic>approach mode.
Topics & Concepts
RegioselectivityChemistryElectrophileComputational chemistryDensity functional theoryElectrophilic aromatic substitutionElectrophilic substitutionElectronSubstitution reactionPolarization (electrochemistry)Medicinal chemistryOrganic chemistryPhysical chemistryCatalysisQuantum mechanicsPhysicsOrganic Chemistry Cycloaddition ReactionsAdvanced Chemical Physics StudiesFree Radicals and Antioxidants