A New Polymorphic Modification of Tetrathiafulvalene. Crystal Structure, Lattice Energy and Intermolecular Interactions

Arkady Ellern, Joel Bernstein, James Y. Becker, Zamir Sharona, Shahal Leah, Shmuel Cohen

Research output: Contribution to journalArticlepeer-review

86 Scopus citations

Abstract

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.

Original languageEnglish
Pages (from-to)1378-1385
Number of pages8
JournalChemistry of Materials
Volume6
Issue number8
DOIs
StatePublished - 1 Aug 1994

ASJC Scopus subject areas

  • Chemistry (all)
  • Chemical Engineering (all)
  • Materials Chemistry

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