Structural and Spectral Analyses of N,N '-(2,2 '-Dithiodi-o-Phenylene)Bis-(Furan-2-Carboxamide)

Yildirim S., BÜYÜKMUMCU Z., PEKDUR O. S., Butcher R. J., DOĞAN Ş. D.

33rd International Physics Congress of the Turkish-Physical-Society (TPS), Bodrum, Turkey, 6 - 10 September 2017, vol.1935 identifier identifier

  • Publication Type: Conference Paper / Full Text
  • Volume: 1935
  • Doi Number: 10.1063/1.5025970
  • City: Bodrum
  • Country: Turkey
  • Erciyes University Affiliated: Yes


In this study we report structure determination of N,N'-(2,2'-dithiodi-o-phenylene)bis-(furan-2-carboxamide). 2,2-Dithiobis(benzamide) derivatives have been reported to possess important biological properties such as antibacterial, antifungal activities and inhibition of blood platelet aggregation and redeterrmined at 100(2)K from the data published by Raftery, Lallbeeharry, Bhowon, Laulloo & Joulea [Acta Cryst. 2009, E65, o16]. 2,2-Dithiobis(N-butyl-benzamide) has been reported to be useful as an antiseptic for cosmetics. The structural properties of the compound have been characterized by using H-1 NMR and the structure were determined by single-crystal X-ray diffraction. Molecular structure crystallizes in triclinic form, space group with a = 9.6396(7) angstrom, b = 9.9115(7) angstrom, c = 12.0026(8) angstrom, alpha = 109.743(6)degrees, beta = 103.653(6)degrees, gamma = 104.633(6)degrees and V = 977.15(13) angstrom(3). In the solid state of the molecular structure N-H center dot center dot center dot S, N-H center dot center dot center dot O and C-H center dot center dot center dot O type interactions provide for stabilization. The geometries of the title compound have been optimized using density functional theory (DFT) method. The calculated values were found to be in agreement with the experimental data.