TY - JOUR
T1 - A New Polymorphic Modification of Tetrathiafulvalene. Crystal Structure, Lattice Energy and Intermolecular Interactions
AU - Ellern, Arkady
AU - Bernstein, Joel
AU - Becker, James Y.
AU - Sharona, Zamir
AU - Leah, Shahal
AU - Cohen, Shmuel
PY - 1994/8/1
Y1 - 1994/8/1
N2 - The molecular and crystal structure of the previously unknown modification of 2,2′-bi-1,3- dithiole (tetrathiafulvalene or TTF) has been determined by X-ray diffraction. The crystal is triclinic, at 298 K, a = 8.379(2), b = 12.906(3), c = 8.145(2) Å, α = 98.91(3), β = 96.62(3), γ= 100.44(3)°, V = 846.4(4), Z = 4, space group PĪ. The molecular geometrical parameters of this modification (TTF2) do not differ from those found for the known modification (TTF1). However, the crystal structures are rather different. Only infinite chains formed by intermolecular interactions between S atoms of the closest molecules have been found in TTF2, in contrast to TTF1 monoclinic modification (space group P21/c), in which all molecules of the cell are stacked along the short b axis. The two structures have been used as the basis for a reexamination of the idea of a van der Waals radius for sulfur and the comparison and evaluation of various atom-atom potential energy forms and parameters which include interactions involving sulfur atoms.
AB - The molecular and crystal structure of the previously unknown modification of 2,2′-bi-1,3- dithiole (tetrathiafulvalene or TTF) has been determined by X-ray diffraction. The crystal is triclinic, at 298 K, a = 8.379(2), b = 12.906(3), c = 8.145(2) Å, α = 98.91(3), β = 96.62(3), γ= 100.44(3)°, V = 846.4(4), Z = 4, space group PĪ. The molecular geometrical parameters of this modification (TTF2) do not differ from those found for the known modification (TTF1). However, the crystal structures are rather different. Only infinite chains formed by intermolecular interactions between S atoms of the closest molecules have been found in TTF2, in contrast to TTF1 monoclinic modification (space group P21/c), in which all molecules of the cell are stacked along the short b axis. The two structures have been used as the basis for a reexamination of the idea of a van der Waals radius for sulfur and the comparison and evaluation of various atom-atom potential energy forms and parameters which include interactions involving sulfur atoms.
UR - http://www.scopus.com/inward/record.url?scp=33751158097&partnerID=8YFLogxK
U2 - 10.1021/cm00044a041
DO - 10.1021/cm00044a041
M3 - Article
AN - SCOPUS:33751158097
SN - 0897-4756
VL - 6
SP - 1378
EP - 1385
JO - Chemistry of Materials
JF - Chemistry of Materials
IS - 8
ER -