Systematic investigation of the catalytic cycle of a single site ruthenium oxygen evolving complex using density functional theory

Journal of Physical Chemistry B

Volumn 115, Issue 29, 2011, Pages 9280-9289

  Hughes, Thomas F ^a   Friesner, Richard A ^a  

^a Och Spine at New York Presbyterian Hospitals   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; CATALYTIC OXIDATION; DENSITY FUNCTIONAL THEORY; ELECTRON TRANSITIONS; EXPERIMENTS; FREE ENERGY; INVESTMENTS; LIGANDS; METAL COMPLEXES; OXIDATION; OXYGEN; PROTONS; QUANTUM THEORY; RATE CONSTANTS; RUTHENIUM; TRANSITION METAL COMPOUNDS; TRANSITION METALS;

CATALYTIC CYCLES; CLASSICAL TRANSITION STATE THEORIES; COMPARISON WITH EXPERIMENTS; CONTINUUM SOLVENTS; EFFECTIVE CORE POTENTIAL; ELECTRONIC CONFIGURATION; LARGE DATABASE; LEWIS STRUCTURE; LIGAND EXCHANGES; LOW ENERGIES; ONE-ELECTRON TRANSFER; OXYGEN-EVOLVING COMPLEXES; PROTON COUPLED ELECTRON TRANSFERS; PSEUDOSPECTRAL; QUANTUM MECHANICAL; RATE LIMITING; REACTION MECHANISM; RUTHENIUM COMPLEXES; SINGLE SITES; SYSTEMATIC INVESTIGATIONS; WATER OXIDATION;

RUTHENIUM COMPOUNDS;

EID: 79960639622     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp2026576     Document Type: Article

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