Showing papers by "Hasan Tanak published in 2013"
TL;DR: In this paper, the density functional theory (DFT) was used to reproduce the structure of the Schiff base compound, and the results showed that the DFT can well reproduce the structural properties of the title compound.
39 citations
TL;DR: In this paper, the experimental and theoretical vibrational spectra of melaminium nitrate were studied using the density functional method (B3LYP) with the 6-31++G(d,p) basis set.
31 citations
TL;DR: According to calculations, the title compound exhibits nonzero (β) value revealing second order NLO behavior, which is compared with the experimental X-ray diffraction results.
16 citations
TL;DR: The lack of the second harmonic generation (SHG) confirms the presence of macroscopic center of inversion and the results of the optimized molecular structure are presented and compared with the experimental X-ray diffraction.
14 citations
TL;DR: The calculated results show that the optimized geometry can well reproduce the crystal structure and the theoretical vibrational frequencies show good agreement with experimental values.
10 citations
TL;DR: The title compound, C14H11N3O5, is a Schiff base that adopts the enol–imine tautomeric form in the solid state and is stabilized by an intramolecular O—H⋯N hydrogen bond, which generates an S(6) ring motif.
Abstract: The title compound, C14H11N3O5, is a Schiff base that adopts the enol–imine tautomeric form in the solid state. The dihedral angle between the aromatic rings is 37.4 (3)° and the dihedral angles between the nitro groups and their attached rings are 4.0 (6) and 46.2 (8)°. The molecular structure is stabilized by an intramolecular O—H⋯N hydrogen bond, which generates an S(6) ring motif. In the crystal, molecules are linked by C—H⋯O interactions, forming a two-dimensional network parallel to the bc plane.
7 citations
TL;DR: The crystal structure of the title compound C14H12N4OS was determined by the X-ray diffraction method as mentioned in this paper, and the compound crystallizes in the triclinic space group with Z = 2.573(3).
Abstract: The crystal structure of the title compound C14H12N4OS was determined by the X-ray diffraction method. The compound crystallizes in the triclinic space group \(P\bar 1\) with Z = 2. The molecule is not planar: the dihedral angle between the triazole and thiophene rings is 73.98(2)°, and that between the triazole and benzene rings is 4.05(2)°. The thiophene ring is disordered over two positions, which are approximately parallel and oppositely oriented. The major component refined to a site-occupancy factor of 0.573(3). An intramolecular C-H...O hydrogen bond generates an S(6) ring motif. In the crystal, molecules are linked together by two pairs of N-H...O interactions (to the same O atom as acceptor), forming inversion dimers. The crystal packing is also stabilized by π-π interactions [centroid-centroid distance is 3.978 A].
6 citations