2025
Elucidation of Marcus Relationships for Hydride Transfer Reactions Involving Transition Metal Hydrides
Kumar A, Ertem M, Hazari N, Miller A. Elucidation of Marcus Relationships for Hydride Transfer Reactions Involving Transition Metal Hydrides. Journal Of The American Chemical Society 2025, 147: 32671-32688. PMID: 40854557, DOI: 10.1021/jacs.5c08248.Peer-Reviewed Original ResearchHydride transfer reactionThermodynamic hydricityTransfer reactionsHydride transferThermodynamic driving forceTransition stateMetal hydridesLinear free energy relationshipElectronically different substituentsIr hydride complexP-stacking interactionsTransition metal hydridesFree energy relationshipHydride transfer mechanismRate of hydride transferHydride complexesHydride affinitiesDifferent substituentsMarcus relationshipReorganization energyMarcus theoryMarcus modelEnergy relationshipHydrideRare example
2005
Nonadiabatic Proton-Coupled Electron Transfer Reactions: Impact of Donor−Acceptor Vibrations, Reorganization Energies, and Couplings on Dynamics and Rates
Hatcher E, Soudackov A, Hammes-Schiffer S. Nonadiabatic Proton-Coupled Electron Transfer Reactions: Impact of Donor−Acceptor Vibrations, Reorganization Energies, and Couplings on Dynamics and Rates. The Journal Of Physical Chemistry B 2005, 109: 18565-18574. PMID: 16853391, DOI: 10.1021/jp052909f.Peer-Reviewed Original ResearchConceptsElectron transfer reactionsSolvent reorganization energyReorganization energyMolecular dynamics simulationsTransfer reactionsProton donor-acceptor motionDistance dependenceDynamics simulationsPCET rateRate expressionNonadiabatic couplingMode vibrational frequenciesNonadiabatic protonVibrational frequenciesFlux correlation functionsSolventReactionAnalytical rate expressionProtonsEnergy decreasesPCETModel systemShort-time approximationFundamental aspectsEnergy
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