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Conformational, structural, electronic, and vibrational investigations on 5-methyl-4-(2-thiazolylazo)resorcinol by FT-IR, FT–Raman, NMR, and DFT

Authors
  • Erdogdu, Y.1
  • Başköse, Ü. C.2
  • Sağlam, S.1
  • 1 Gazi University, Department of Physics, Ankara, Turkey , Ankara (Turkey)
  • 2 Gazi University, Photonics Application and Research Center, Ankara, Turkey , Ankara (Turkey)
Type
Published Article
Journal
Chemical Papers
Publisher
Springer International Publishing
Publication Date
Mar 13, 2019
Volume
73
Issue
8
Pages
1879–1891
Identifiers
DOI: 10.1007/s11696-019-00739-4
Source
Springer Nature
Keywords
License
Yellow

Abstract

The all conformers of 5-methyl-4-(2-thizolylazo)resorcinol have been identified by Spartan 13 software. All conformers have been optimized B3LYP/6-311G (d, p) level of theory in Gaussian 09 software. According to potential energy surface search, 5-methyl-4-(2-thizolylazo)resorcinol has eight conformers. All the structural parameters of the most stable conformer of 5-methyl-4-(2-thizolylazo)resorcinol are predicted using DFT (B3LYP) method with the same basis set given above. The vibrational frequencies are recorded by the Fourier transform infrared (FT-IR 4000–550 cm−1) and Fourier transform Raman (FT–Raman; 4000–100 cm−1) spectra in the powder form. The vibrational frequencies are predicted and compared with experimental FT-IR and FT–Raman ones. The experimental 1H and 13C NMR spectra have been recorded and compared with the theoretical chemical shifts determined by the GIAO method. The results of UV–Vis spectra of molecule are also presented. Theoretical results compared with the experimental results for the identification and characterization of 5-methyl-4-(2-thizolylazo)resorcinol molecule.

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