Electron-density studies of molecular magnetic materials.
For more than forty years, the experimental determination and analysis of electron densities have played a fundamental role in advances in the chemical bond concept. The present paper illustrates the application of this approach to the field of molecular magnetism with examples that recently appeared in the literature. Particular attention is attached to several classes of materials, purely organic free radicals, coordination compounds and organometallic complexes, which exhibit specific magnetic behaviors. It is shown to what extent the electron-density analysis can shed light on bonding aspects that are closely related to magnetic couplings. Relations between spin delocalization, spin polarization, superexchange and the characteristics of the electron density are described. The use of the topological theory of 'atoms in molecules' allows the possible magnetic interaction pathways to be located and defined, especially through weak intermolecular contacts. The complementarity with polarized neutron diffraction and spin-density modeling techniques is particularly evident from the chosen examples.
Laboratoire de Cristallographie et Modélisation des Matériaux Minéraux et Biologiques, Université Henri Poincaré, UMR CNRS 7036, BP239, 54506 Vandoeuvre les Nancy, France.
Sébastien
S
Pillet
Mohamed
M
Souhassou
Claude
C
Lecomte