Deciphering the mechanism of oxygen atom transfer by non-heme Mn<sup>IV</sup>–oxo species: an<i>ab initio</i>and DFT exploration
Asmita Sen, Nidhi Vyas, Bhawana Pandey, Gopalan Rajaraman
Abstract
[double bond, length as m-dash]O facilitated by its multi-reference character. The unusual reactivity observed here has implications in understanding the reactivity of [Mn4Ca] species in photosystem II.
Topics & Concepts
ChemistryAb initioReactivity (psychology)Atom (system on chip)Oxygen atomAb initio quantum chemistry methodsCharacter (mathematics)OxygenHemeComputational chemistryChemical physicsAtomic physicsCrystallographyPhysicsMoleculeOrganic chemistryPathologyEmbedded systemMedicineComputer scienceMathematicsEnzymeAlternative medicineGeometryCatalytic Processes in Materials ScienceCO2 Reduction Techniques and CatalystsMetal-Catalyzed Oxygenation Mechanisms