2021
Toward understanding the S2-S3 transition in the Kok cycle of Photosystem II: Lessons from Sr-substituted structure
Amin M, Kaur D, Gunner M, Brudvig G. Toward understanding the S2-S3 transition in the Kok cycle of Photosystem II: Lessons from Sr-substituted structure. Inorganic Chemistry Communications 2021, 133: 108890. DOI: 10.1016/j.inoche.2021.108890.Peer-Reviewed Original ResearchDensity functional theoryS3 transitionPhotosystem IIWater oxidation mechanismS2-S3 transitionKok cycleOxidation mechanismContinuum electrostaticsHydrogen fuelFunctional theoryS2 stateSolar energyArtificial systemsCatalystDeprotonationWaterMn4CalculationsElectrostaticsSr2OxygenEnergeticsTransitionFuelStructure
2017
Synthesis and Characterization of Iridium(V) Coordination Complexes With an N,O‐Donor Organic Ligand
Sharninghausen L, Sinha S, Shopov D, Mercado B, Balcells D, Brudvig G, Crabtree R. Synthesis and Characterization of Iridium(V) Coordination Complexes With an N,O‐Donor Organic Ligand. Angewandte Chemie 2017, 129: 13227-13231. DOI: 10.1002/ange.201707593.Peer-Reviewed Original ResearchCoordination complexesO-donor organic ligandsMononuclear coordination complexesO-donor environmentMetal-centered oxidationX-ray crystallographyOrganic ligandsDonor strengthAlkoxide groupsDFT calculationsD orbitalsUnprecedented stabilityComplexesLigandsOxidationIR-VIsomersXPSCrystallographyV complexSynthesisCharacterizationStabilityCalculationsDegradation