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
Pages
7
From page
1
To page
7
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
Serial Year
2019
Record number
2625430
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