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Etudes Theoriques des Composes a Transition de Spin mono- et bi-nucleaires

Abstract : This work presents theoretical studies of spin crossover iron (II) compounds. The correlation between molecular structure and magnetic properties of mononuclear compounds is done using DFT calculations of the energy gap between spin states. These studies allowed to formulate qualitative conclusions concerning the role of the order-disorder phenomena. Thermodynamic parameters were evaluated through the calculations of vibrational properties.
The study of binuclear complexes, showing intramolecular magnetic coupling, allowed the interpretation of different magnetic behaviours of these systems, in particular one or two step(s) spin transition. The magnetic coupling constants, which are not easily accessible through traditional magnetochemical measurements, were calculated applying the DFT/broken symmetry approach.
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https://tel.archives-ouvertes.fr/tel-00193882
Contributor : Samir Zein <>
Submitted on : Tuesday, January 29, 2008 - 8:35:33 PM
Last modification on : Wednesday, November 20, 2019 - 2:55:48 AM

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  • HAL Id : tel-00193882, version 1

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Samir Zein. Etudes Theoriques des Composes a Transition de Spin mono- et bi-nucleaires. Physique Atomique [physics.atom-ph]. Université Claude Bernard - Lyon I, 2005. Français. ⟨tel-00193882⟩

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