Mini-Review on Structure–Reactivity Relationship for Aromatic Molecules: Recent Advances
Boris Galabov, Sonia Ilieva, Diana Cheshmedzhieva, Valya Nikolova, Vassil A. Popov, Boriana Hadjieva, Henry F. Schaefer
Abstract
Recent advances in quantifying nucleophilic reactivities in chemical reactions and intermolecular interactions of aromatic molecules are reviewed. This survey covers experimental (IR frequency shifts induced by hydrogen bonding) and theoretical (modeling of potential energy surfaces, atomic charges, molecular electrostatic potential) approaches in characterizing chemical reactivity. Recent advances in software developments assisting the evaluation of the reactive sites for electrophilic aromatic substitution are briefly discussed.
Topics & Concepts
Reactivity (psychology)MoleculeIntermolecular forceComputational chemistryChemistryNucleophilic aromatic substitutionElectrophileAromaticityHydrogen bondNucleophilic substitutionNucleophileNanotechnologyChemical physicsMaterials scienceOrganic chemistryCatalysisMedicinePathologyAlternative medicineOrganic Chemistry Cycloaddition ReactionsChemical Reaction MechanismsFree Radicals and Antioxidants