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Communication Dans Un Congrès Faraday Discussions Année : 2007

On the accurate estimation of intermolecular interactions and charge transfer: the case of TTF-CA

Résumé

High-resolution X-ray diffraction experiments and state-of-the-art density functional theory calculations have been performed. The validity of the atoms-in-molecules approach is tested for the neutral-ionic transition of TTF-CA which involves a transfer of less than one electron between the donor and acceptor molecules. Foremost, crystallographical data have been reassessed along the temperature-induced neutral-ionic phase transition undergone by this charge transfer complex. Based on accurate X-ray structures at 105 and 15 K, topological analysis of both DFT and the experimental multipolar electron densities allowed detailed characterization of intra- and interstack intermolecular interactions. Direct quanti. cation of the intermolecular charge transfer and the dipole moment are discussed.
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Dates et versions

hal-00517089 , version 1 (15-09-2010)

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Pilar Garcia, Slimane Dahaoui, Claudine Katan, Mohamed Souhassou, Claude Lecomte. On the accurate estimation of intermolecular interactions and charge transfer: the case of TTF-CA. General Meeting on Chemical Concepts from Quantum Mechanics, Sep 2006, Manchester, United Kingdom. pp.217-235, ⟨10.1039/b606642a⟩. ⟨hal-00517089⟩
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