EXPERIMENTAL AND THEORETICAL STUDIES OF 4-[(4-METHYL-5-PHENYL-4H1,2,4-TRIAZOL-3-YL)SULFANYL]BENZENE-1,2-DICARBONITRILE

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ÇORUH U., USTABAŞ R., AKÇAY H. T., MENTEŞE E., Vazquez Lopez E. M.

MACEDONIAN JOURNAL OF CHEMISTRY AND CHEMICAL ENGINEERING, vol.35, no.2, pp.169-177, 2016 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 35 Issue: 2
  • Publication Date: 2016
  • Doi Number: 10.20450/mjcce.2016.836
  • Journal Name: MACEDONIAN JOURNAL OF CHEMISTRY AND CHEMICAL ENGINEERING
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.169-177
  • Keywords: crystal structure, 1,2,4-triazole, DFT calculations, molecular electrostatic potential, frontier orbitals, SELECTIVE FLUORESCENT CHEMOSENSOR, SPECTROSCOPIC CHARACTERIZATION, FT-RAMAN, NMR, TRIAZOLE, SPECTRA, DFT, IR
  • Ondokuz Mayıs University Affiliated: Yes

Abstract

In this study, 4-[(4-methy1-5-pheny1-4H-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.