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


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Erdoğdu Y. , Baskose U. C. , Saglam S.

CHEMICAL PAPERS, vol.73, pp.1879-1891, 2019 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 73
  • Publication Date: 2019
  • Doi Number: 10.1007/s11696-019-00739-4
  • Title of Journal : CHEMICAL PAPERS
  • Page Numbers: pp.1879-1891

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 4000-550cm(-1)) and Fourier transform Raman (FT-Raman; 4000-100cm(-1)) spectra in the powder form. The vibrational frequencies are predicted and compared with experimental FT-IR and FT-Raman ones. The experimental H-1 and C-13 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.