Article

3-Chloro-4-(4-chloro­phen­oxy)-N-[(Z)-(5-nitro­thio­phen-2-yl)methyl­idene]aniline

Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayıs University, Kurupelit, TR-55139 Samsun, Turkey.
Acta Crystallographica Section E Structure Reports Online (Impact Factor: 0.35). 02/2012; 68(Pt 2):o415. DOI: 10.1107/S1600536812001316
Source: PubMed

ABSTRACT

In the title compound, C(17)H(10)Cl(2)N(2)O(3)S, the thio-phene ring and the central benzene ring are almost coplanar [dihedral angle = 8.44 (3)°], while the dihedral angle between the two benzene rings rings is 77.49 (9)°. The crystal packing is stabilized by inter-molecular C-H⋯O hydrogen bonds.

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    ABSTRACT: The title mol-ecule, C(12)H(10)N(2)O(3)S, is nonplanar with an inter-planar angle of 33.44 (7)° between the benzene and thio-phene rings. In the crystal there exist only weak inter-molecular C-H⋯O inter-actions, π-π inter-actions between the benzene rings [centroid-centroid distance = 3.7465 (14) Å] and X-Y⋯π inter-actions to the thio-phene and benzene rings [N⋯centroid distances = 3.718 (3) and 3.355 (3) Å, respectively]. Inter-molecular C-H⋯O inter-actions link the mol-ecules into chains parallel to the a axis.
    Full-text · Article · Oct 2012 · Acta Crystallographica Section E Structure Reports Online
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    ABSTRACT: The title compound, 2-[((3-iodo-4-methyl)phenylimino)methyl]-5-nitrothiophene, C12H9O2N2I1S1, was synthesized and characterized by IR, UV-Vis and single-crystal X-ray diffraction technique. The molecular structure was optimized at the B3LYP, B3PW91 and PBEPBE levels of the density functional method (DFT) with the 6-311G+(d,p) basis set. Using the TD-DFT method, the electronic absorption spectra of the title compound was computed in both the gas phase and ethanol solvent. The harmonic vibrational frequencies of the title compound were calculated using the same methods with the 6-311G+(d,p) basis set. The calculated results were compared with the experimental determination results of the compound. The energetic behavior such as the total energy, atomic charges, dipole moment of the title compound in solvent media were examined using the B3LYP, B3PW91 and PBEPBE methods with the 6-311G+(d,p) basis set by applying the Onsager and the polarizable continuum model (PCM). The molecular orbitals (FMOs) analysis, the molecular electrostatic potential map (MEP) and the nonlinear optical properties (NLO) for the title compound were obtained with the same levels of theory. And then thermodynamic properties for the title compound were obtained using the same methods with the 6-311G(d,p) basis set. Copyright © 2015 Elsevier B.V. All rights reserved.
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