Antiferromagnetic behavior based on quasi-orthogonal MOs: synthesis and charaterization of a Cu3 oxidase model

Inorg Chem. 2008 Jan 21;47(2):572-7. doi: 10.1021/ic701758x. Epub 2007 Dec 18.

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Crystallography, X-Ray
  • Iron / chemistry*
  • Magnetics*
  • Models, Molecular*
  • Oxidoreductases / chemical synthesis*
  • Oxidoreductases / chemistry
  • Protein Conformation

Substances

  • Iron
  • Oxidoreductases
  • copper oxidase