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

, Nuri/0000-0001-8742-0160WOS: 000371072000003The 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.Scientific Research Project Office of Giresun University, TurkeyGiresun University [FEN-BAP-A-250414-51, FEN-BAP-A-220413-61]The authors are grateful to the Scientific Research Project Office of Giresun University, Turkey, for access to the Gaussian 09 W program package and Workstation (Project no.: FEN-BAP-A-250414-51 and FEN-BAP-A-220413-61)