title: Intermolecular interactions and charge transfer in the 2:1 tetrathiafulvalene bromanil complex, (TTF)2-BA.
abstract: The crystal structure of the 2:1 charge-transfer complex of tetrathiafulvalene [2,2'-bis(1,3-dithiolylidene)] and bromanil (tetrabromo-1,4-benzoquinone) [(TTF)(2)-BA, (C(6)H(4)S(4))(2)-C(6)Br(4)O(2)] has been determined by X-ray diffraction at room temperature, 100 and 25 K. No structural phase transition occurs in the temperature range studied. The crystal is made of TTF-BA-TTF sandwich trimers. A charge-transfer estimation between donor and acceptor (0.2 e) molecules is proposed in comparison to the molecular geometries of TTF-BA and TTF and BA isolated molecules. Displacement parameters of the molecules have been modeled with the TLS formalism.
authors.affiliation: Laboratoire de Cristallographie, Résonance Magnétique et Modélizations UMR CNRS-UHP, Institut Jean Barriol, Université Henri Poincaré, BP, Vandoeuvre-les-Nancy, France.
authors.forename: Pilar
authors.initials: P
authors.lastname: García-Orduña
authors.forename: Slimane
authors.initials: S
authors.lastname: Dahaoui
authors.forename: Claude
authors.initials: C
authors.lastname: Lecomte
mesh_terms: D016227:Benzoquinones / Q000737:chemistry*; D003460:Crystallization; D018360:Crystallography, X-Ray; D006571:Heterocyclic Compounds / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure
chemical_list: D016227:Benzoquinones; D006571:Heterocyclic Compounds; C502343:bromanil; C063887:tetrathiafulvalene