In the title compound, C(19)H(16)ClNO, the dihedral angle between the naphthalene ring system and the chloro-benzene ring is 61.90 (10)° and the C-N-C-C torsion angle is 174.6 (2)°. The mol-ecular structure is stabilized by an intra-molecular C-H⋯N hydrogen bond. The crystal structure features π-π stacking inter-actions [centroid-centroid distances = 3.7325 (17) and 3.8150 (17) Å].
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http://dx.doi.org/10.1107/S1600536812032114 | DOI Listing |
Acta Crystallogr Sect E Struct Rep Online
August 2012
Spectrochim Acta A Mol Biomol Spectrosc
November 2012
Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayıs University, Kurupelit, 55139 Samsun, Turkey.
The title molecule, (E)-3-chloro-N-((5-nitrothiophen-2-yl)methylene)aniline, (C(11)H(7)ClN(2)O(2)S), was synthesized and characterized by IR and single-crystal X-ray structure determination. The compound crystallizes in the monoclinic space group P2(1)/c. In addition, the molecular geometry, vibrational frequencies and frontier molecular orbitals analysis of the title compound in the ground state have been calculated by using the PM3 semi-empirical, HF/6-31G(d) and B3LYP/6-31G(d) ab initio methods.
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