García-Orduña Pilar, Dahaoui Slimane, Lecomte Claude
Laboratoire de Cristallographie, Résonance Magnétique et Modélizations UMR CNRS-UHP, Institut Jean Barriol, Université Henri Poincaré, BP, Vandoeuvre-les-Nancy, France.
Acta Crystallogr B. 2011 Jun;67(Pt 3):244-9. doi: 10.1107/S0108768111015801. Epub 2011 May 14.
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.
通过在室温、100K和25K下的X射线衍射测定了四硫富瓦烯[2,2'-双(1,3 -二硫亚基)]与四溴对苯醌（四溴-1,4 -苯醌）[(TTF)₂ - BA, (C₆H₄S₄)₂ - C₆Br₄O₂]的2:1电荷转移配合物的晶体结构。在所研究的温度范围内未发生结构相变。该晶体由TTF - BA - TTF夹心三聚体组成。与孤立的TTF - BA、TTF和BA分子的分子几何结构相比，提出了供体和受体（0.2e）分子之间的电荷转移估计。分子的位移参数已用TLS形式进行建模。
