Structural and vibrational study on N-(Biphenyl-2-thiocarbamoyl)-4-phenylcarboxamide

SAEED, AAMER; ERBEN, MAURICIO FEDERICO; BOLTE, MICHAEL

JOURNAL OF MOLECULAR STRUCTURE

ELSEVIER SCIENCE BV

Año: 2011 vol. 985 p. 57 - 62

0022-2860

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) degrees, respectively, for the two molecules in the asymmetric unit. The molecular conformation is stabilized by intramolecular NH-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