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Theoretical and experimental studies on N-(6-methylpyridin-2-yl-carbamothioyl)biphenyl-4-carboxamide

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Author(s): Tuncay Yesilkaynak | Gun Binzet | Fatih Mehmet Emen | Ulrich Flörke | Nevzat Külcü | Hakan Arslan

Journal: European Journal of Chemistry
ISSN 2153-2249

Volume: 1;
Issue: 1;
Start page: 1;
Date: 2010;
Original page

Keywords: Thiourea | Single crystal X-ray diffraction | Ab-initio calculations | DFT

ABSTRACT
A novel thiourea derivative, N-(6-methylpyridin-2-yl-carbamothioyl)biphenyl-4-carbox amide, is synthesized and characterized by elemental analysis, FT-IR, NMR and single crystal X-ray diffraction study. There are two independent molecules A and B in the asymmetric unit. The short bond lengths of the C-N bonds in the central thiourea fragment indicate partial double bond character in this fragment of the title compound. These results can be explained by the existence of resonance in this part of the molecule. Each A and B molecule is stabilized with an intramolecular N-H•••O hydrogen bond which results in the formation of a pseudo six membered ring. In addition, the independent molecules are linked into a chain along the c axis by weak N-H•••S intermolecular hydrogen bonds. The conformational behavior and structural stability of the optimized geometry of the title compound were also investigated by utilizing ab- initio calculations with 6-31G* basis set at HF, BLYP, and B3LYP levels. The calculated parameters are in good agreement with the corresponding X-ray diffraction values.

Tango Jona
Tangokurs Rapperswil-Jona

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