title: On the accurate estimation of intermolecular interactions and charge transfer: the case of TTF-CA.
abstract: 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.
authors.affiliation: Laboratoire de Cristallographie et Modélisation des Matériaux Minéraux et Biologiques LCM3B CNRS UMR 7036, Université Henri Poincaré, Nancy 1, Faculté des Sciences, BP 239, 54506 Vandoeuvre-lès-Nancy, France.
authors.forename: Pilar
authors.initials: P
authors.lastname: García
authors.forename: Slimane
authors.initials: S
authors.lastname: Dahaoui
authors.forename: Claudine
authors.initials: C
authors.lastname: Katan
authors.forename: Mohamed
authors.initials: M
authors.lastname: Souhassou
authors.forename: Claude
authors.initials: C
authors.lastname: Lecomte