How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective
Thijs Stuyver, Frank De Proft, Paul Geerlings, Sason Shaik
Abstract
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Topics & Concepts
ChemistryReactivity (psychology)Delocalized electronDensity functional theoryFukui functionRegioselectivityValence bond theoryValence (chemistry)Computational chemistryPotential energy surfaceChemical physicsMoleculeMolecular orbitalOrganic chemistryAlternative medicinePathologyMedicineCatalysisElectrophileAdvanced Chemical Physics StudiesFree Radicals and AntioxidantsSpectroscopy and Quantum Chemical Studies