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, vol.1075, pp.264-278, 2014 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1075
  • Publication Date: 2014
  • Doi Number: 10.1016/j.molstruc.2014.07.009
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE
  • Page Numbers: pp.264-278
  • Keywords: Sudan Red G [1-(2-methoxyphenylazo)-2-naphthol], Cu(II) coordination compound, DFT, X-ray, FT-IR, FT-Raman, AZO-HYDRAZONE TAUTOMERISM, COMPLEXES, DYES, SUSCEPTIBILITIES

Abstract

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.