title: Antiferromagnetic behavior based on quasi-orthogonal MOs: synthesis and charaterization of a Cu3 oxidase model.
abstract: We report the synthesis and structural and magnetic characterization of an original Cu(3) oxidase model. The Schiff base ligand used in the synthesis derives from condensation of acetylacetone with glycine amino acid. The K[Cu(3)(L)(3)(micro(3)-OH)].(H(2)O)(2) complex crystallizes at room temperature in the tetragonal P43212 space group with a = 20.540(3) A and c = 15.866(6) A and consists of triangular Cu(3) units. The magnetic behavior interpretation suggests the presence of spin frustration, which has been investigated by means of ab initio DDCI calculations. It is shown that the system should be viewed as a "ménage à trois" spin-coupled pattern mediated by a central hydroxo group, lifting the doublet degeneracy by approximately 8 cm-1.
authors: Université de Lyon, Laboratoire de Chimie, CNRS, Ecole normale supérieure de Lyon, 46 allée d'Italie, 69364 Lyon cedex07, France.
authors: Boris Le
authors: BL
authors: Guennic
authors: Sarah
authors: S
authors: Petit
authors: Guillaume
authors: G
authors: Chastanet
authors: Guillaume
authors: G
authors: Pilet
authors: Dominique
authors: D
authors: Luneau
authors: Nadia Ben
authors: NB
authors: Amor
authors: Vincent
authors: V
authors: Robert
mesh_terms: D018360:Crystallography, X-Ray; D007501:Iron / Q000737:chemistry*; D008280:Magnetics; D008958:Models, Molecular; D010088:Oxidoreductases / Q000138:chemical synthesis* / Q000737:chemistry; D011487:Protein Conformation
chemical_list: D007501:Iron; D010088:Oxidoreductases; C024748:copper oxidase