Capturing electronic substituent effect with effective atomic orbitals
Gerard Comas‐Vilà, Pedro Salvador
Abstract
The occupation of the effective atomic orbitals (eff-AOs) of the carbon atoms in the aromatic ring is used to derive accurate descriptors of the inductive and resonance effects exerted by substituents in benzene derivatives.
Topics & Concepts
SubstituentAtomic orbitalComputational chemistryChemistryStereochemistryPhysicsQuantum mechanicsElectronSynthesis and Properties of Aromatic CompoundsAdvanced Chemical Physics StudiesOrganic Chemistry Cycloaddition Reactions