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Crystal engineering of molecular magnets

Crystal engineering of molecular magnets

Objective

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.

Coordinator

UNIVERSITE CLAUDE BERNARD LYON 1

Address

43 Boulevard Du 11 Novembre 1918
Villeurbanne

France

Administrative Contact

Dominique LUNEAU (Mr)

Project information

Grant agreement ID: 21866

  • Start date

    23 October 2006

  • End date

    22 October 2008

Funded under:

FP6-MOBILITY

Coordinated by:

UNIVERSITE CLAUDE BERNARD LYON 1

France