Experimental and theoretical studies on Sudan Red G [1-(2-methoxyphenylazo)-2-naphthol] and its Cu(II) coordination compound


EŞME A. , Sagdinc S. , Yildiz S. Z.

JOURNAL OF MOLECULAR STRUCTURE, cilt.1075, ss.264-278, 2014 (SCI İndekslerine Giren Dergi)

  • Cilt numarası: 1075
  • Basım Tarihi: 2014
  • Doi Numarası: 10.1016/j.molstruc.2014.07.009
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Sayfa Sayısı: ss.264-278

Özet

The molecular structure, natural bond orbital (NBO) analysis and vibrational studies of Sudan Red G {(SRG), [1-(2-methoxyphenylazo)-2-naphthol]} have been investigated using Density Functional Theory (DFT) calculations. To investigate the tautomeric stability, optimisation calculations at the Hartree-Fock (HF) and DFT/B3LYP levels were performed for the azo (OH) and hydrazo (NH) forms of the title compound. FT-IR, FT-Raman and electronic absorption spectra of SRG have recorded and analysed. We have compared the calculated IR and Raman wavenumbers with the observed data.