Realization of the Zn<sup>3+</sup> oxidation state
Hong Fang, Huta Banjade, Deepika Deepika, Puru Jena
Abstract
, respectively, and from a comprehensive analysis of its bonding characteristics, charge density distribution, electron localization function, molecular orbitals and energy decomposition, all showing a strong involvement of its 3d electrons in chemical bonding. The replacement of CN with BO is found to increase the zinc binding energy even further.
Topics & Concepts
ElectrophileChemistryDensity functional theoryZincElectron localization functionAtomic orbitalBinding energyOxidation stateTransition metalChemical bondElectronMetalCharge densityMolecular orbitalComputational chemistryPhysical chemistryChemical physicsAtomic physicsMoleculePhysicsCatalysisOrganic chemistryQuantum mechanicsBoron and Carbon Nanomaterials ResearchInorganic Chemistry and MaterialsMXene and MAX Phase Materials