Spectroscopic characterization and quantum chemical computations of the 5-(4-pyridyl)-1H-1,2,4-triazole-3-thiol molecule

GÖKCE H., ÖZTÜRK N., Tasan M., ALPASLAN Y. B., ALPASLAN G.

SPECTROSCOPY LETTERS, vol.49, no.3, pp.167-179, 2016 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 49 Issue: 3
  • Publication Date: 2016
  • Doi Number: 10.1080/00387010.2015.1114952
  • Journal Name: SPECTROSCOPY LETTERS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.167-179
  • Keywords: 5-(4-pyridyl)-1H-1,2,4-triazole-3-thiol, density functional theory, electronic properties, NMR chemical shifts, vibrational spectroscopy, DENSITY-FUNCTIONAL THEORY, AB-INITIO HF, FT-IR, NBO ANALYSIS, HOMO-LUMO, 1ST-ORDER HYPERPOLARIZABILITY, THEORETICAL NBO, RAMAN, DFT, NMR
  • Ondokuz Mayıs University Affiliated: Yes

Abstract

The Fourier transform infrared, laser-Raman, proton and carbon-13 nuclear magnetic resonance chemical shifts, and Ultraviolet (UV)-Visible spectra of the 5-(4-pyridyl)-1H-1,2,4-triazole-3-thiol molecule have been experimentally recorded. The molecular geometric structure analysis, vibrational frequencies, electronic absorption spectroscopy, frontier molecular orbital energies, and molecular electrostatic potential of the 5-(4-pyridyl)-1H-1,2,4-triazole-3-thiol molecule have been calculated by using density functional theory calculations with the 6-311++G(d,p) basis set in the ground state, for the first time. Additionally, natural bond orbitals and non-linear optical properties of the 5-(4-pyridyl)-1H-1,2,4-triazole-3-thiol molecule have been theoretically investigated by using the mentioned level. The obtained results show that the theoretical values are in good agreement with experimental data.