Objectif
The project is related to molecular magnets. The major preoccupation will be to understand the magneto-structural relationships and to establish predictive models by combing X-ray crystallography investigations, magnetic studies and theoretical calculation s. Routine like X-ray diffraction studies on single crystals will be performed in relation with the chemist to allow a fast knowledge of the crystal structure. The data will be further used for molecular modelling. A particular attention will be paid to the packing diagram and analysis of the intermolecular interactions valuable for the understanding the magnetic properties. The X-ray data will be used to calculate the electronic structure with theoretical methods based on Quantum Mechanics and Molecular Mechanics in order to interpret the magnetic properties (magnetic moments, magnetic coupling constant J). High-resolution X-ray diffraction studies will be used for the mapping of the experimental electron density. This experimental data should bring valuable chemical features like bonding (covalent, polar, ionic), polarities in weak interactions (hydrogen bonding), lone pair character, atomic charges, dipole moments and many other electron density-related physical characteristics.
Champ scientifique
- engineering and technologymaterials engineeringcrystals
- natural sciencesphysical sciencesquantum physics
- natural sciencesearth and related environmental sciencesgeologymineralogycrystallography
- natural scienceschemical sciencesinorganic chemistrytransition metals
- natural sciencesmathematicsapplied mathematicsmathematical model
Appel à propositions
FP6-2004-MOBILITY-7
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Régime de financement
IIF - Marie Curie actions-Incoming International FellowshipsCoordinateur
VILLEURBANNE
France