Can we enhance diradical character using interaction with stoichiometric surfaces of ionic oxides? A theoretical investigation using chemical indices
Kohei Tada, Hiroyuki Ozaki, Koji Fujimaru, Yasutaka Kitagawa, Takashi Kawakami, Mitsutaka Okumura
Abstract
Chemical indices are effective tools for examining the functions and reactivities of stable radical species. In this study, we formulated an approximation to estimate chemical indices using electron density. Theoretical investigations using the developed scheme revealed that surface interactions can tune chemical indices and that the diradical character was enhanced by weak adsorption onto ionic solids with charge-dipole interactions.
Topics & Concepts
DiradicalIonic bondingCharacter (mathematics)Chemical physicsAdsorptionDipoleChemistryDensity functional theoryStoichiometryComputational chemistryPhysical chemistryPhysicsAtomic physicsOrganic chemistryMathematicsIonGeometryExcited stateSinglet stateAdvanced Chemical Physics StudiesCatalysis and Oxidation ReactionsMolecular Junctions and Nanostructures