title: Thiol-thione tautomeric analysis, spectroscopic (FT-IR, Laser-Raman, NMR and UV-vis) properties and DFT computations of 5-(3-pyridyl)-4H-1,2,4-triazole-3-thiol molecule.
abstract: In this study, the 5-(3-pyridyl)-4H-1,2,4-triazole-3-thiol molecule (C7H6N4S) molecule has been characterized by using FT-IR, Laser-Raman, NMR and UV-vis spectroscopies. Quantum chemical calculations have been performed to investigate the molecular structure (thione-thiol tautomerism), vibrational wavenumbers, electronic transition absorption wavelengths in DMSO solvent and vacuum, proton and carbon-13 NMR chemical shifts and HOMOs-LUMOs energies at DFT/B3LYP/6-311++G(d,p) level for all five tautomers of the title molecule. The obtained results show that the calculated vibrational wavenumbers, NMR chemical shifts and UV-vis wavelengths are in a good agreement with experimental data.
authors.affiliation: Vocational High School of Health Services, Giresun University, 28100 Giresun, Turkey. Electronic address: halil.gokce@giresun.edu.tr.
authors.forename: Halil
authors.initials: H
authors.lastname: Gökce
authors.affiliation: Dereli Vocational High School, Giresun University, 28950 Giresun, Turkey.
authors.forename: Nuri
authors.initials: N
authors.lastname: Öztürk
authors.affiliation: Vocational High School of Health Services, Giresun University, 28100 Giresun, Turkey.
authors.forename: Ümit
authors.initials: Ü
authors.lastname: Ceylan
authors.affiliation: Department of Biophysics, Faculty of Medicine, Giresun University, 28100 Giresun, Turkey.
authors.forename: Yelda Bingöl
authors.initials: YB
authors.lastname: Alpaslan
authors.affiliation: Vocational High School of Health Services, Giresun University, 28100 Giresun, Turkey.
authors.forename: Gökhan
authors.initials: G
authors.lastname: Alpaslan
keywords: (1)H and (13)C NMR chemical shifts; 5-(3-pyridyl)-4H-1,2,4-triazole-3-thiol; DFT calculations; Tautomeric analysis; UV–vis spectroscopy; Vibrational spectroscopy