Determination of electronic properties of manganese complexes: the efficient combination of high field EPR spectroscopy and theoretical calculations

作者：Duboc Carole^*; Collomb Marie Noelle

来源：Actualite Chimique, 2009, (326): 19-24.

• Electronic paramagnetic resonance (EPR)
• magnetic anisotropy
• theoretical calculations
• manganese complexes
• electronic parameters
• zero field splitting

Since a decade, the high field electronic paramagnetic resonance spectroscopy (HF-EPR) has been allowing the study of the electronic properties of transition metal complexes with integer or half-integer (> 1/2) spin characterized by a large magnetic anisotropy. If the electronic parameters possess an undeniable interest by themselves, they are also used to establish magneto-structural correlations that allow to give some information on an unknown structure of a metallic complex, to be used as a structural probe (in enzymes for instance) and to contribute to the design of new materials. In order to successfully complete these studies, a detailed understanding of the origin of the physical parameters determined by EPR is necessary. In this aim, theoretical calculations based on density functional theory (DFT) and ab initio methods are used. This paper presents through the study of mononuclear manganese(II) and (III) complexes the interest of this double approach associating an experimental technique, the HF-EPR spectroscopy, and theoretical calculations.

• 出版日期2009-1