Experimental and theoretical studies of 4-[(4-methyl-5-phenyl- 4H1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-dicarbonitrile

Authors

  • Ufuk Çoruh Computer Education and Instructional Technology Department, Education Faculty, Ondokuz Mayıs University, 55200-Atakum-Samsun,
  • Reşat Ustabaş Department of Middle Education, Education Faculty, Ondokuz Mayıs University, 55200-Atakum-Samsun,
  • Hakkı Türker Akçay Department of Chemistry, Faculty of Sciences, Recep Tayyip Erdoğan University, 53100, Rize,
  • Emra Menteşe Department of Chemistry, Faculty of Sciences, Recep Tayyip Erdoğan University, 53100, Rize,
  • Ezequiel M. Vazquez Lopez Departamento de Química Inorganica, Universidade de Vigo, Vigo 36310, Galicia,

DOI:

https://doi.org/10.20450/mjcce.2016.836

Keywords:

Crystal structure, 1, 2, 4-Triazole, DFT calculations, Molecular electrostatic potential, Frontier orbitals.

Abstract

In this study, 4-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-dicarbonitrile was synthesized and its molecular structure was characterized by means of FT-IR and X-ray diffraction methods. The crystal is monoclinic and belongs to the P21/n space group. There are three weak intermolecular C-H…N type hydrogen bonds in the molecular structure. The geometrical parameters, vibration frequencies, HOMO–LUMO energies, and molecular electrostatic potential (MEP) map of the compound (3) in ground state were calculated by using density functional theory (DFT/B3LYP) with the 6-311G(d) basis set. Calculated geometrical parameters were compared with X-ray diffraction geometric parameters. On the other hand, theoretical and experimental FT-IR results were also compared.

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Published

2016-12-27

How to Cite

Çoruh, U., Ustabaş, R., Akçay, H. T., Menteşe, E., & Vazquez Lopez, E. M. (2016). Experimental and theoretical studies of 4-[(4-methyl-5-phenyl- 4H1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-dicarbonitrile. Macedonian Journal of Chemistry and Chemical Engineering, 35(2), 169–177. https://doi.org/10.20450/mjcce.2016.836

Issue

Vol. 35 No. 2 (2016)

Section

Structural Chemistry

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