Abstract
In the title compound, C18H12O3S2, synthesized by the Claisen-Schmidt condensation method, the essentially planar chalcone unit adopts an s-cis configuration with respect to the carbonyl group within the ethyl-enic bridge. In the crystal, weak C-H⋯π inter-actions connect the mol-ecules into zigzag chains along the b-axis direction. The mol-ecular structure was optimized geometrically using Density Functional Theory (DFT) calculations at the B3LYP/6-311 G++(d,p) basis set level and compared with the experimental values. Mol-ecular orbital calculations providing electron-density plots of HOMO and LUMO mol-ecular orbitals and mol-ecular electrostatic potentials (MEP) were also computed both with the DFT/B3LYP/6-311 G++(d,p) basis set. The experimental energy gap is 3.18 eV, whereas the theoretical HOMO-LUMO energy gap value is 2.73 eV. Hirshfeld surface analysis was used to further investigate the weak inter-actions present.
Highlights
In the title compound, C18H12O3S2, synthesized by the Claisen–Schmidt condensation method, the essentially planar chalcone unit adopts an s-cis configuration with respect to the carbonyl group within the ethylenic bridge
Chalcones are organic compounds composed of open-chain flavonoids in which the two aromatic rings are joined by a three-carbon, -unsaturated carbonyl system (Zingales et al, 2016)
Compounds with the chalcone backbone are becoming important in the design of new materials, employing donor–– acceptor (D––A) bridge systems to further enhance their future development for optoelectronic applications
Summary
Chalcones are organic compounds composed of open-chain flavonoids in which the two aromatic rings are joined by a three-carbon , -unsaturated carbonyl system (Zingales et al, 2016). Compounds with the chalcone backbone are becoming important in the design of new materials, employing donor–– acceptor (D––A) bridge systems to further enhance their future development for optoelectronic applications. The presence of long -conjugated systems in chalcones have been shown to turn them into chromophores whereby certain colours can be displayed as a result of absorbing light in the visible region (Asiri et al, 2017). Electron-donating and accepting groups containing these chromophores have been examined for their applications in the field of material science. The substitution of a phenyl group into a polythiophene compound stabilizes the conjugated -bond system and forms a smaller band-gap material for supercapacitor applications (Mei-Rong et al, 2014). Symmetry code: (i) Àx þ 1; y À 12; Àz þ 12
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