2018
Behavior of Ru–bda Water‐Oxidation Catalysts in Low Oxidation States
Matheu R, Ghaderian A, Francàs L, Chernev P, Ertem M, Benet‐Buchholz J, Batista V, Haumann M, Gimbert‐Suriñach C, Sala X, Llobet A. Behavior of Ru–bda Water‐Oxidation Catalysts in Low Oxidation States. Chemistry - A European Journal 2018, 24: 12838-12847. PMID: 29897655, DOI: 10.1002/chem.201801236.Peer-Reviewed Original ResearchCoordination modeRu centerRu complexesWater moleculesVariable-temperature NMR spectroscopyHydrogen-bonded water moleculesX-ray absorption spectroscopyPseudo-octahedral geometryAdditional water moleculesMain coordination modesNew Ru complexesLower oxidation statesSingle crystal XRDSecond coordination sphereComplex 1 reactsAcidic aqueous solutionExcess of NOTridentate mannerAniline ligandNew RuO ligandsCoordination sphereNMR spectroscopySynthetic intermediatesCarboxylate groups
2005
QM/MM Study of the NMR Spectroscopy of the Retinyl Chromophore in Visual Rhodopsin
Gascón J, Sproviero E, Batista V. QM/MM Study of the NMR Spectroscopy of the Retinyl Chromophore in Visual Rhodopsin. Journal Of Chemical Theory And Computation 2005, 1: 674-685. PMID: 26641690, DOI: 10.1021/ct0500850.Peer-Reviewed Original ResearchGauge independent atomic orbital (GIAO) methodQuantum mechanics/molecular mechanics (QM/MM) hybrid methodsSolid-state NMR experimentsQM/MM studyDensity functional theory B3LYP/6Nuclear magnetic resonance spectraNMR chemical shiftsFirst-principles interpretationLevel of theoryMagnetic resonance spectraAtomic orbitals methodNMR spectroscopyChemical shiftsMM studyNMR experimentsRetinyl chromophoreAb initioOrbital methodResonance spectraAtomistic modelVisual rhodopsinChromophoreField calculationsPrototypical G protein-coupled receptorB3LYP/6