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, cilt.73, sa.8, ss.1879-1891, 2019 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 73 Sayı: 8
  • Basım Tarihi: 2019
  • Doi Numarası: 10.1007/s11696-019-00739-4
  • Dergi Adı: CHEMICAL PAPERS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.1879-1891
  • Anahtar Kelimeler: 5-Methyl-4-(2-thizolylazo)resorcinol, DFT, FT-IR and FT-Raman spectra, NMR and UV-Vis spectra, SPECTROPHOTOMETRIC DETERMINATION, CRYSTAL-STRUCTURE, SPECTRA, 4-(2-THIAZOLYLAZO)RESORCINOL, EXTRACTION, GOLD(III), CHELATE, NBO
  • Gazi Üniversitesi Adresli: Evet

Özet

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.