PM3 semiempirical study and its comparison with X-ray crystal structure of 4-[2-Methyl-4-(4-methoxyphenylazo)] phenoxyphtalonitrile
Authors: İskeleli, Nazan; Karabıyık, Hasan; Albayrak, Çiğdem; Petek, Hande; Ağar, Erbil
Source: Journal of Chemical Crystallography, Volume 36, Number 11, November 2006 , pp. 709-714(6)
Abstract:The molecular and crystal structures of the title compound, C22H16N4O2, were determined by single crystal X-ray diffraction technique. The title compound crystallizes in monoclinic space group P1 2 1 /n1, with a=12.7811(9) Å, b=8.2002(4) Å, c=17.8772(14) Å, Z=4, D calc=1.3112(1) g/cm3, (Mo-Kα)=0.087 mm−1. The structure was solved by direct methods and refined to a final R=0.056 for 1891 reflections with I > 2 (I). The asymmetric unit in the crystal structure contains only one neutral molecule. The positions of nitrogen atoms in the azo groups were disordered. There is no classic hydrogen bond in the crystal structure. The molecules in the crystal structure are stacked by – stacking and one edge-to-face interactions. In order to determine conformational flexibility and crystal packing effects on the molecules, molecular energy profile of the title compound was obtained with respect to the selected torsion angle, which is varied from −180° to +180° in every 10° via PM3 semi-empirical method.
Document Type: Research Article
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Publication date: November 2006