Theoretical study of molecular structures, vibrational and NMR spectra on azobenzene derivatives

Karakaya M., Ucun F.

INDIAN JOURNAL OF PHYSICS, vol.88, no.2, pp.119-127, 2014 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 88 Issue: 2
  • Publication Date: 2014
  • Doi Number: 10.1007/s12648-013-0398-x
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.119-127
  • Süleyman Demirel University Affiliated: Yes


In this study, we have calculated the most stable tautomeric forms and their ground state conformers of 2,4-dihydroxyazobenzene and 2,4-dihydroxy-6-methyl-4'-nitroazobenzene molecules. Calculations show that the most preferential tautomeric forms of these molecules are azo form for 2,4-dihydroxyazobenzene and hydrazo form for 2,4-dihydroxy-6-methyl-4'-nitroazobenzene. Vibrational frequencies, H-1 and C-13 NMR shifts of ground state conformers of stable tautomeric forms of the molecules have been calculated by using density functional theory-B3LYP method with 6-311G(d,p) basis set. All assignments of theoretical frequencies have been performed by potential energy distribution analysis. Calculated spectral results are in a good agreement with the corresponding experimental data.