Antiferromagnetic behavior based on quasi-orthogonal MOs: synthesis and charaterization of a Cu3 oxidase model.
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.
Guennic
Boris Le
BL
Université de Lyon, Laboratoire de Chimie, CNRS, Ecole normale supérieure de Lyon, 46 allée d'Italie, 69364 Lyon cedex07, France.
Petit
Sarah
S
Chastanet
Guillaume
G
Pilet
Guillaume
G
Luneau
Dominique
D
Amor
Nadia Ben
NB
Robert
Vincent
V
D018360:Crystallography, X-Ray; D007501:Iron / Q000737:chemistry*; D008280:Magnetics; D008958:Models, Molecular; D010088:Oxidoreductases / Q000138:chemical synthesis* / Q000737:chemistry; D011487:Protein Conformation
D007501:Iron; D010088:Oxidoreductases; C024748:copper oxidase