Can you break the oxo-wall? A multiconfigurational perspective
Asmita Sen, Gopalan Rajaraman
Abstract
Ab initio CASSCF/NEVPT2 calculations were utilised to offer a multiconfigurational perspective on the high-valent metal–oxo species that exist beyond the oxo-wall.
Topics & Concepts
Density functional theoryMixing (physics)Ab initioPerspective (graphical)ChemistryPhysicsTheoretical physicsCrystallographyComputational chemistryGeometryQuantum mechanicsMathematicsMetal-Catalyzed Oxygenation MechanismsMetal complexes synthesis and propertiesPorphyrin and Phthalocyanine Chemistry