Crystal structure of 4,4′-bis(4-bromophenyl)-1,1′,3,3′-tetrathiafulvalene

被引：0
作者：
Rigin, Sergei [1 ]
Fonari, Marina [1 ]
机构：
[1] New Mexico Highlands Univ, Dept Chem, Las Vegas, NM 87701 USA
来源：
ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS | 2019年 / 75卷
关键词：
crystal structure; tetrathiafulvalene; derivative; weak interactions; Hirshfeld surface analysis; DFT calculations; TETRATHIAFULVALENES; MOBILITY; SALTS;
D O I：
10.1107/S2056989019009952
中图分类号：
O7 [晶体学];
学科分类号：
0702 ; 070205 ; 0703 ; 080501 ;
摘要：
The molecule of the title compound, C18H10Br2S4, has a C-shape, with C-s molecular symmetry. The dihedral angle between the planes of the dithiol and phenyl rings is 8.35 (9)degrees. In the crystal, molecules form helical chains along [001], the shortest interactions being pi center dot center dot center dot 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.
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页码：1195 / +
页数：7
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