Title of article :
Crystal structure of 4,4′-bis(4-bromophenyl)-1,1′,3,3′-tetrathiafulvalene
Author/Authors :
Rigin, Sergei Department of Chemistry - New Mexico Highlands University, USA , Fonari, Marina Department of Chemistry - New Mexico Highlands University, USA
Abstract :
The molecule of the title compound, C18H10Br2S4, has a C-shape, with Cs molecular symmetry. The dihedral angle between the planes of the dithiol and phenyl rings is 8.35 (9)°. In the crystal, molecules form helical chains along [001], the shortest interactions being π⋯S contacts within the helices. The intermolecular interactions were investigated by Hirshfeld surface analysis. Density functional theory (DFT) was used to calculate HOMO–LUMO energy levels of the title compound and its trans isomer.
Keywords :
crystal structure , ; tetrathiafulvalene , derivative , weak interactions , Hirshfeld surface analysis , DFT calculations
Journal title :
Acta Crystallographica Section E: Crystallographic Communications
