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

K. Arici1,* and R. Yilmaz2

1Department of Physics, Faculty of Science and Arts, Kilis 7 Aralik University, 79100 Kilis, Turkey

2Department of Physics, Faculty of Science and Arts, Yüzüncü Yil University, 65100 Van, Turkey

*Corresponding author: Fax: +90 348 8222351; Tel: +90 348 8202350; E-mail: arici@kilis.edu.tr

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.

Keywords

2-Methyl-8-quinolinol, FTIR, FT-Raman Hartree-Fock, Density functional theory.

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