A. Saeed, M. Erben, M. Bolte
Jan 15, 2011
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Influential Citations
33
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Journal
Journal of Molecular Structure
Abstract
Abstract A new thiourea derivative, N -(biphenyl-2-thiocarbamoyl)-4-phenylcarboxamide, is synthesized and characterized by elemental analysis, FTIR, NMR and the single crystal X-ray diffraction study. The title compound crystallizes with two molecules in the asymmetric unit. The dihedral angle between the two aromatic rings in the biphenyl unit is 47.9(2) and 56.52(19)°, respectively, for the two molecules in the asymmetric unit. The molecular conformation is stabilized by intramolecular N H⋯O hydrogen bond. The crystal packing shows that the molecules form centrosymmetric dimers connected by N H⋯S hydrogen bonds. The vibrational properties have been studied by FTIR and FT-Raman spectroscopy along with quantum chemical calculations at the B3LYP/6-311 + G * level of approximation. The main normal modes related with the thioamide bands are discussed.