Electronic Structure of 2,2′-Bipyridine Organotransition-Metal Complexes. Establishing the Ligand Oxidation Level by Density Functional Theoretical Calculations

A density functional theoretical (DFT) study (B3LYP) has been carried out on 20 organometallic complexes containing η5- and/or η3-coordinated cyclopentadienyl anions (Cp–) and 2,2′-bipyridine (bpy) ligand(s) at varying oxidation levels, i.e., as the neutral ligand (bpy0), as the π-radical monoanion...

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Veröffentlicht in:	Inorganic chemistry 2011-10, Vol.50 (20), p.9773-9793
Hauptverfasser:	Scarborough, Christopher C, Wieghardt, Karl
Format:	Artikel
Sprache:	eng
Schlagworte:	2,2'-Dipyridyl - chemistry Electrons Ligands Models, Molecular Molecular Conformation Organometallic Compounds - chemistry Oxidation-Reduction Quantum Theory Transition Elements - chemistry
Online-Zugang:	Volltext
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