title: First structural characterization of a delocalized, mixed-valent, triangular Cu37+ species: chemical and electrochemical oxidation of a CuII3(mu3-O) pyrazolate and electronic structure of the oxidation product.
abstract: The chemical or electrochemical one-electron oxidation of the all-CuII complex [Cu3(mu3-O)(mu-pz)3X3]2- leads to its formally CuII2CuIII analogue (pz = pyrazolato anion; X = Cl- and PhCOO-). The X-ray single-crystal structure and density functional theory analysis of the latter agree in revealing the delocalized nature of its mixed-valent Cu3(7+) core.
authors.affiliation: Department of Chemistry, University of Puerto Rico, San Juan, Puerto Rico 00931-3346.
authors.forename: Gellert
authors.initials: G
authors.lastname: Mezei
authors.forename: John E
authors.initials: JE
authors.lastname: McGrady
authors.forename: Raphael G
authors.initials: RG
authors.lastname: Raptis
mesh_terms: D003300:Copper; D018360:Crystallography, X-Ray; D004563:Electrochemistry / Q000379:methods; D008958:Models, Molecular; D015394:Molecular Structure; D009942:Organometallic Compounds / Q000737:chemistry*; D010084:Oxidation-Reduction; D011720:Pyrazoles / Q000737:chemistry*
chemical_list: C511539:(mu3-oxo)tris(mu-pyrazolate)tris(benzoate)tricopper(II); D009942:Organometallic Compounds; D011720:Pyrazoles; D003300:Copper