Infrared Spectra, Density Functional Theory and Hartree-Fock Theoretical Calculations of 2-Methyl-8-quinolinol


Arici K., Yilmaz R.

ASIAN JOURNAL OF CHEMISTRY, vol.25, no.13, pp.7106-7114, 2013 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 25 Issue: 13
  • Publication Date: 2013
  • Doi Number: 10.14233/ajchem.2013.14453
  • Title of Journal : ASIAN JOURNAL OF CHEMISTRY
  • Page Numbers: pp.7106-7114

Abstract

The Fourier transform infrared and Raman spectra of 2-methyl-8-quinolinol have been recorded at solid phase and in the region 4000-400 cm(-1). The molecular geometry, vibrational frequency, infrared intensities bands of 2-methyl-8-quinolinol in ground state have been calculated by Hartree-Fock and density functional theory with the B3LYP, BLYP and B3PW91 functional and 6-311G(dp) basis set, respectively. The calculated frequencies has been scaled which compared with experimental infrared and Raman spectra. The geometry and normal modes of vibration obtained from the Hartree-Fock and density functional theory methods are in good agreement with the experimental data.