Electron-density studies of magnetic di-nuclear complexes
| Autor: | M. Deutsch, Mohamed Souhassou, Claude Lecomte, Katsuya Tone, Dominique Luneau, N. Mattoussi, Hiroshi Sakiyama, Jean Michel Gillet, Nicolas Claiser |
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| Přispěvatelé: | Cristallographie, Résonance Magnétique et Modélisations (CRM2), Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Structures, Propriétés et Modélisation des solides (SPMS), Institut de Chimie du CNRS (INC)-CentraleSupélec-Centre National de la Recherche Scientifique (CNRS), Yamagata University, Laboratoire des Multimatériaux et Interfaces (LMI), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), International Union of Crystallography |
| Jazyk: | angličtina |
| Rok vydání: | 2011 |
| Předmět: |
Electron density
Materials science magnetic complexes [CHIM.MATE]Chemical Sciences/Material chemistry interactions 010402 general chemistry 010403 inorganic & nuclear chemistry 01 natural sciences Molecular physics 0104 chemical sciences charge density Structural Biology [CHIM.CRIS]Chemical Sciences/Cristallography [CHIM]Chemical Sciences |
| Zdroj: | IUCr 2011 IUCr 2011, Aug 2011, Madrid, Spain. Acta crystallographica. Section A, Foundations of crystallography, 67 (a1), pp.C446-C446, 2011, ⟨10.1107/S0108767311088763⟩ |
| DOI: | 10.1107/S0108767311088763⟩ |
| Popis: | International audience; In the aim to rationalise the conception of single molecular magnets the first step is to explore the interactions in molecular magnetic complexes and to understand their role. To this end we modeled the experimental electron density distributions in di-nuclear complexes. For example, we studied a cobalt(II) compound ([Co2(sym-hmp)2](BPh4)2) which was theoretically studied by Tone et al. in 2007[1]. When decreasing the temperature, the magnetic susceptibility of this complex deviates from the Curie law (Fig. 1) because of the anti-ferromagneticexchange interaction, but the susceptibility increases sharply at low temperature (< 20K). The theoretical analysis of Tone et al. showed that this behavior is explained by a tilt of local distortion axes around cobalt atoms and not by a paramagnetic impurity. A polarized neutron diffraction experiment was carried out in order to model the spin density and verify this hypothesis (Borta et al. (2011), accepted in Phys. Rev. B.)To support this electronical approach and to better describe the metal-ligand interactions, we determined the charge density of this complex using high resolution X-ray diffraction at 100 K. We will present our multipolar model[2] and its description using various tools(Fig. 2). The different interactions will be described and comparison will be made with spin density results from polarized neutron diffraction experiments. We will finally introduce our project of a new program for joint refinements of a unique electronic model based on X-rays and polarized neutrons diffraction data. |
| Databáze: | OpenAIRE |
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