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

Tuncay Yesilkaynak (1) , Gun Binzet (2) , Fatih Mehmet Emen (3) , Ulrich Flörke (4) , Nevzat Külcü (5) , Hakan Arslan (6,*)

(1) Department of Chemistry, Faculty of Arts and Science, Mersin University, Mersin, TR-33343, Turkey
(2) Department of Chemistry, Faculty of Arts and Science, Mersin University, Mersin, TR-33343, Turkey
(3) Department of Chemistry, Faculty of Arts and Science, Mersin University, Mersin, TR-33343, Turkey
(4) Department of Chemistry, University of Paderborn, Paderborn, D-33098, Germany
(5) Department of Chemistry, Faculty of Arts and Science, Mersin University, Mersin, TR-33343, Turkey
(6) Department of Natural Sciences, Fayetteville State University, Fayetteville, NC-28301
(*) Corresponding Author

Received: 10 Nov 2009 | Accepted: 15 Dec 2009 | Published: 31 Mar 2010 | Issue Date: March 2010


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.



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European Journal of Chemistry


Thiourea; Single crystal X-ray diffraction; Ab-initio calculations; DFT

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DOI: 10.5155/eurjchem.1.1.1-5.3

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Funding information

Mersin University Research Fund (Project No: BAP.ECZ.F.TBB.(HA) 2004-3 and BAP-FEF KB (NK) 2006-3).



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How to cite

Yesilkaynak, T.; Binzet, G.; Emen, F.; Flörke, U.; Külcü, N.; Arslan, H. Eur. J. Chem. 2010, 1(1), 1-5. doi:10.5155/eurjchem.1.1.1-5.3
Yesilkaynak, T.; Binzet, G.; Emen, F.; Flörke, U.; Külcü, N.; Arslan, H. Theoretical and experimental studies on N-(6-methylpyridin-2-yl-carbamothioyl)biphenyl-4-carboxamide. Eur. J. Chem. 2010, 1(1), 1-5. doi:10.5155/eurjchem.1.1.1-5.3
Yesilkaynak, T., Binzet, G., Emen, F., Flörke, U., Külcü, N., & Arslan, H. (2010). Theoretical and experimental studies on N-(6-methylpyridin-2-yl-carbamothioyl)biphenyl-4-carboxamide. European Journal of Chemistry, 1(1), 1-5. doi:10.5155/eurjchem.1.1.1-5.3
Yesilkaynak, Tuncay, Gun Binzet, Fatih Mehmet Emen, Ulrich Flörke, Nevzat Külcü, & Hakan Arslan. "Theoretical and experimental studies on N-(6-methylpyridin-2-yl-carbamothioyl)biphenyl-4-carboxamide." European Journal of Chemistry [Online], 1.1 (2010): 1-5. Web. 10 Dec. 2023
Yesilkaynak, Tuncay, Binzet, Gun, Emen, Fatih, Flörke, Ulrich, Külcü, Nevzat, AND Arslan, Hakan. "Theoretical and experimental studies on N-(6-methylpyridin-2-yl-carbamothioyl)biphenyl-4-carboxamide" European Journal of Chemistry [Online], Volume 1 Number 1 (31 March 2010)

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