期刊
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
卷 163, 期 -, 页码 170-180出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2016.03.041
关键词
5-(3-pyridyl)-4H-1,2,4-triazole-3-thiol; Vibrational spectroscopy; H-1 and C-13 NMR chemical shifts; UV-vis spectroscopy; DFT calculations; Tautomeric analysis
类别
资金
- Scientific Research Project Office of Giresun University, Turkey [FEN-BAP-A-250414-51, FEN-BAP-A-220413-61]
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. (C) 2016 Elsevier B.V. All rights reserved.
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