Investigation of ground state tautomeric form of a heterocyclic disazo dye derived from barbituric acid by ab initio Hartree-Fock and density functional theory calculations


UCUN F. , Saglam A., KARA İ., KARCI F.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.868, pp.94-100, 2008 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 868
  • Publication Date: 2008
  • Doi Number: 10.1016/j.theochem.2008.08.009
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Page Numbers: pp.94-100

Abstract

The optimized molecular structures, vibrational frequencies and corresponding vibrational assignments of 10 tautomeric forms of a heterocyclic disazo dye [5-(3-methyl-4-phenylazo-1H-pyrazole-5-ylazo) barbituric acid] have been calculated using ab initio Hartree-Fock (HF) and density functional theory (B3LYP) methods with 6-31G(d,p) basis set level. Calculations have shown that the most probably preferential form of the heterocyclic disazo barbituric acid dye in the ground state is azo-hydrazo-keto form corresponding to the experimental results. (C) 2008 Elsevier B.V. All rights reserved.