Mapping the Oxygens in the Oxygen-Evolving Complex of Photosystem II by Their Nucleophilicity Using Quantum Descriptors
Amin M, Kaur D, Brudvig G, Brooks B. Mapping the Oxygens in the Oxygen-Evolving Complex of Photosystem II by Their Nucleophilicity Using Quantum Descriptors. Journal Of Chemical Theory And Computation 2024, 20: 1414-1422. PMID: 38306696, DOI: 10.1021/acs.jctc.3c00926.Peer-Reviewed Original ResearchConceptual density functional theoryOxygen-evolving complexQuantum descriptorsBridging oxygenSolar energy to chemical energyEnergy to chemical energyWater splitting reactionOxygen-evolving complex of photosystem IIReactivity of moleculesDensity functional theoryComplex of photosystem IIDual descriptorFukui functionsNucleophilic attackTerminal waterArtificial catalystsAtomic contributionsModel compoundsFunctional theoryReaction mechanismNucleophilesPhotosystem IIElectrophilesMn4Chemical energy