d -Orbital orientation in a dimer cobalt complex: link to magnetic properties?

Maxime Deutsch (1) , Nicolas Claiser (1) , Jean-Michel Gillet (2) , Claude Lecomte (1) , Hiroshi Sakiyama (3) , Katsuya Tone (3) , Mohamed Souhassou (1)

1 CRM2 - Cristallographie, Résonance Magnétique et Modélisations
2 SPMS - Laboratoire Structures, Propriétés et Modélisation des solides
3 Yamagata University

The experimental charge-density distribution of the dinuclear cobalt(II) complex [Co2(sym-hmp)2](BPh4)2·2H2O·2C3H6O was determined at 100 K. When decreasing the temperature, the magnetic susceptibility of this complex deviates from Curie law because of anti-ferromagnetic exchange interactions, but the susceptibility increases sharply at low temperature (< 20 K). To explain this magnetic behaviour a tilt angle between the Co-atom environments was previously theoretically predicted. The structure and experimental charge density determined in this study show a tilt angle. The calculated value, based on the 100 K experimental d-orbital model, is in agreement with the theoretical one.

Domaines: Cristallographie

Maxime Deutsch, Nicolas Claiser, Jean-Michel Gillet, Claude Lecomte, Hiroshi Sakiyama, et al.. d -Orbital orientation in a dimer cobalt complex: link to magnetic properties?. Acta Crystallographica Section B : Structural Science [1968-2013], 2011, 67 (4), pp.324-332. ⟨10.1107/S0108768111022671⟩. ⟨hal-01709678⟩