Intermolecular interaction potential maps from energy decomposition for interpreting reactivity and intermolecular interactions
Amin Kiani, Wentong Zhou, Lawrence M. Wolf
Abstract
). The IMIPs are applied to the study of various interactions including cation-π and anion-π interactions, electrophilic and nucleophilic aromatic substitution, Lewis acid activation, π-stacking, endohedral fullerenes, and select organometallics which reveal fundamental insight into the positional preferences and physical origins of the interactions that otherwise would be difficult to uncover through other surface analyses.
Topics & Concepts
Intermolecular forceIntermolecular interactionInteraction energyDecompositionReactivity (psychology)Computational chemistryChemical physicsChemistryMoleculeOrganic chemistryMedicineAlternative medicinePathologyCrystallography and molecular interactionsProtein Structure and DynamicsComputational Drug Discovery Methods