title: Ligand effects on the [Cu(PhO)(PhOH)]+ redox active complex.
abstract: Under gas phase conditions, the [Cu(PhO)(PhOH)](+) complex is composed of copper(I), a phenoxy radical bound via the oxygen atom, and a phenol bound via the aromatic ring. Effects of additional ligand coordination on the molecular and electronic structure of the complex [Cu(PhO)(PhOH)](+) are investigated by mass spectrometric and quantum chemical means for [Cu(PhO)L](+) (L = H(2)O, CH(3)OH, tetrahydrofuran, NH(3), pyridine, imidazole, 1,2-dimethoxyethylene, N,N,N',N'-tetramethylethylenediamine, pyrrole, and thiophene) and [Cu(PhO)(PhOH)L(n)](+) (L = H(2)O, NH(3), and 4-methylimidazole) models. The nature and number of additional ligands critically influences the spin distribution in the complex, which is sensitively reflected by the phenoxy CO stretching mode.
authors: Institut für Anorganische und Analytische Chemie, Johann Wolfgang Goethe-Universität Frankfurt, Max-von-Laue-Strasse 7, 60438 Frankfurt am Main, Germany.
authors: Elixabete
authors: E
authors: Rezabal
authors: Lucie
authors: L
authors: Duchácková
authors: Petr
authors: P
authors: Milko
authors: Max C
authors: MC
authors: Holthausen
authors: Jana
authors: J
authors: Roithová
mesh_terms: D040761:Biomimetic Materials / Q000138:chemical synthesis / Q000737:chemistry; D020134:Catalytic Domain; D003300:Copper / Q000737:chemistry*; D004798:Enzymes / Q000737:chemistry / Q000378:metabolism; D008024:Ligands; D013058:Mass Spectrometry; D008958:Models, Molecular; D009942:Organometallic Compounds / Q000138:chemical synthesis / Q000737:chemistry*; D010084:Oxidation-Reduction; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D004798:Enzymes; D008024:Ligands; D009942:Organometallic Compounds; D003300:Copper