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Ligand electrochemical parameters, EL, more commonly known as Lever parameters, have played a major research role in understanding redox processes involved in inorganic electrochemistry, enzymatic reactions, catalysis, solar cells, biochemistry, and materials science. Despite their broad usefulness, Lever parameters are not well understood at a first‐principles level. Using density functional theory,...
The chapter presents in some detail how the electronic structure of a series of ruthenium complexes of non-innocent, i.e. redox active, ligands can be assessed through a combination of optical spectroscopy and INDO/S computation. Complexes of the type [Ru(NH3)4(LL)]n+ and [Ru(bpy)2(LL)]n+ are analyzed where LL is o-phenylenediamine or its series of congeners where the nitrogen atom is replaced by...
The chapter presents in some detail how the electronic structure of a series of ruthenium complexes of non-innocent, i.e. redox active, ligands can be assessed through a combination of optical spectroscopy and INDO/S computation. Complexes of the type [Ru(NH3)4(LL)]n+ and [Ru(bpy)2(LL)]n+ are analyzed where LL is o-phenylenediamine or its series of congeners where the nitrogen atom is replaced by...
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