Antiferromagnetic Behavior Based on Quasi-Orthogonal MOs: Synthesis and Characterization of a Cu3 Oxidase Model

Boris Le Guennic , Sarah Petit (1) , Guillaume Chastanet (1) , Guillaume Pilet (1) , Dominique Luneau (1) , Nadia Ben Amor (2) , Vincent Robert (3)

1 LMI - Laboratoire des Multimatériaux et Interfaces
2 GMO - Groupe THEO (LCPQ)
3 LC - Laboratoire de Chimie - UMR5182

We report the synthesis and structural and magnetic characterization of an original Cu3 oxidase model. The Schiff base ligand used in the synthesis derives from condensation of acetylacetone with glycine amino acid. The K[Cu3(L)3(μ3-OH)]*(H2O)2 complex crystallizes at room temperature in the tetragonal P43212 space group with a = 20.540(3) Å and c = 15.866(6) Å and consists of triangular Cu3 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 8 cm-1.

Domaines: Chimie théorique et/ou physique; Chimie

Boris Le Guennic, Sarah Petit, Guillaume Chastanet, Guillaume Pilet, Dominique Luneau, et al.. Antiferromagnetic Behavior Based on Quasi-Orthogonal MOs: Synthesis and Characterization of a Cu3 Oxidase Model. Inorganic Chemistry, 2008, 47 (2), pp.572-577. ⟨10.1021/ic701758x⟩. ⟨hal-00952593⟩