On the accuracy 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 quantification of the intermolecular charge transfer and the dipole moment are discussed.
Domaines
Chimie théorique et/ou physique
Origine : Fichiers produits par l'(les) auteur(s)
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