The content of this paper focuses/shed light on the effects of X (X = S in P1 and X = O in P2) in C 11 H 7 NSX and R (R = H in P3, R = OCH 3 in P4, and R = Cl in P5) in C 18 H 9 ON 2 S 2 -R on structural features and band gaps of the polythiophenes containing benzo[ d ]thiazole and benzo[ d ]oxazole by the Density Function Theory (DFT) method/calculation. The structural features including the electronic structure lattice constant (a), shape, total energy (E tot ) per cell, and link length (r), are measured via band gap (E g ) prediction with the package of country density (PDOS) and total country density (DOS) of material studio software. The results obtained showed that the link angle and the link length between atoms were not changed significantly while the E tot was decreased from E tot = – 1904 eV (in P1) to E tot = – 2548 eV (in P2) when replacing O with S; and the E tot of P3 was decreased from E tot = – 3348 eV (in P3) when replacing OCH 3 , Cl on H of P3 corresponding to E tot = – 3575 eV (P4), – 4264 eV (P5). Similarly, when replacing O in P1 with – S to form P2, the E g of P1 was dropped from E g = 0.621 eV to E g = 0.239 eV for P2. The E g of P3, P4, and P5 is E g = 0.006 eV, 0.064 eV, and 0.0645 eV, respectively. When a benzo[ d ]thiazole was added in P1 (changing into P3), the E g was extremely strongly decreased, nearly 100 times (from E g = 0.621 eV to E g = 0.006 eV). The obtained results serve as a basis for future experimental work and used to fabricate smart electronic device.
The structure of the title compound (systematic name: N-{[(2-hydroxyphenyl)methylidene]amino}morpholine-4-carbothioamide), C12H15N3O2S, was previously determined (Koo et al., 1977) using multiple-film equi-inclination Weissenberg data, but has been redetermined with higher precision to explore its conformation and the hydrogen-bonding patterns and supramolecular interactions. The molecular structure shows intramolecular O—H...N and C—H...S interactions. The configuration of the C=N bond is E. The molecule is slightly twisted about the central N—N bond. The best planes through the phenyl ring and the morpholino ring make an angle of 43.44 (17)°. In the crystal, the molecules are connected into chains by N—H...O and C—H...O hydrogen bonds, which combine to generate sheets lying parallel to (002). The most prominent contribution to the surface contacts are H...H contacts (51.6%), as concluded from a Hirshfeld surface analysis.
In the title 1,4-dihydropyridine derivative, the 1,4-dihydropyridine ring makes an angle of 82.19 (13)° with the thiophene ring. In the crystal, N—H⋯O and C—H⋯O hydrogen bonds as well as C—H⋯π interactions link the molecules into a three-dimensional network.
In the title compound, C7H8N4S2, the thiophene ring shows rotational disorder over two orientations in a 0.6957 (15):0.3043 (15) ratio. The plane of the 1,2,4-triazole ring makes a dihedral angle of 75.02 (17)° with the major-disorder component of the thiophene ring. In the crystal, two types of inversion dimers, described by the graph-set motifsR22(8) andR22(10), are formed by N—H...S interactions. Chains of molecules running in the [101] direction are linked by weaker N—H...N interactions. The thiophene ring is involved in π–π and C—H...π interactions.
The synthesis and spectroscopic data of (E)-2-{4-[3-(thiophen-3-yl)acryloyl]phenoxy}acetic acid are described. Crystallization from an ethanol–water mixture resulted in the title compound, C30H23KO8S2 or [K(C15H11O4S)(C15H12O4S)] n , containing one molecule of the acid and one molecule of the potassium salt in the asymmetric unit. Both molecules share the H atom between their carboxyl groups and a potassium ion. The C=C bonds display an E configuration. The thiophene and phenyl rings in the two molecules are inclined by 43.3 (2) and 22.7 (2)°. The potassium ion is octahedrally coordinated by six O atoms. This distorted octahedron shares on opposite sides two oxygen atoms with inversion-related octahedra, resulting in chains of octahedra running in the [010] direction, which form ladder-like chains by C—H...π interactions. A Hirshfeld surface analysis indicates that the highest contributions to the surface contacts arise from interactions in which H atoms are involved, with the most important contribution being from H...H (31.6 and 31.9% for the two molecules) interactions.
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