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Structural and vibrational study on N-(biphenyl-2-thiocarbamoyl)-4-phenylcarboxamide |
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| Authors: | Aamer Saeed Mauricio F Erben |
| Institution: | a Department of Chemistry, Quaid-I-Azam University, Islamabad 45320, Pakistan b CEQUINOR (UNLP, CONICET-CCT La Plata), Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, C.C. 962 (1900). La Plata, Argentina c Institut für Anorganische Chemie, J.W.-Goethe-Universität, Max-von-Laue-Str.7, D-60438 Frankfurt/Main, Germany |
| 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 NH?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. |
| Keywords: | Thiourea derivative Crystal structure Conformation analysis Hydrogen bonds DFT calculations Vibrational studies |
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