Spectroscopic characterization and quantum chemical computations of the 5-(4-pyridyl)-1H-1,2,4-triazole-3-thiol molecule
SPECTROSCOPY LETTERS, vol.49, no.3, pp.167-179, 2016 (SCI-Expanded, Scopus)
- 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.