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Etude des complexes à transfert de charge à transition neutre-ionique de la famille de TTF-CA : Interactions inter- et intramoléculaires et transfert de charge

Abstract : Organic crystals of TTF-CA family are formed by stacking planar aromatic donor (D) and acceptor (A) molecules. Under pressure, photoirradiation or temperature variations, some of these complexes undergo a phase transition with the variation of the charge transfer (qTC) between D and A: the neutral to ionic phase transition. This transition is usually accompanied by a symmetry breaking: a dimerization of the organic stacks. The charge transfer (CT) complexes are extensively investigated due to the different structural, electronic, optic and ferroelectric properties related to this phase transition. This study concerns three CT complexes: the prototype (TTF-CA) and two complexes with non classical packing (TTF-BA and TTF2-BA). First of all, we report the crystallographic study of these three complexes. A comparative study of their molecular geometry and intermolecular interactions is presented. Temperature-induced structural phase transitions of TTF-CA and TTF-BA complexes are characterized. We discuss the relation between dimérisation and qTC variation. The second part is devoted to an analysis of the experimental and theoretical (DFT) charge density of the two phases of TTF-CA. Intra- and intermolecular interactions are characterized via the topological analysis of the charge density. This technique allows the determination of qTC. Results are compared to those obtained by other experimental techniques.
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http://docnum.univ-lorraine.fr/prive/SCD_T_2007_0008_GARCIA_ORDUNA.pdf
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Submitted on : Thursday, March 29, 2018 - 10:47:19 AM
Last modification on : Saturday, October 16, 2021 - 11:14:02 AM

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  • HAL Id : tel-01746904, version 1

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Maria Pilar Garcia Orduña. Etude des complexes à transfert de charge à transition neutre-ionique de la famille de TTF-CA : Interactions inter- et intramoléculaires et transfert de charge. Autre. Université Henri Poincaré - Nancy 1, 2007. Français. ⟨NNT : 2007NAN10008⟩. ⟨tel-01746904⟩

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