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Force field calculation of GABA using ab-initio methods and Raman spectroscopy


Affiliations
1 Department of physics, Theoretical Physics Laboratory, University of Tlemcen, Tlemcen 13000, Algeria
2 Center for Biotechnology Research (CRBT), Constantine, Algeria
3 École Nationale Polytechnique de Constantine, Laboratoire des Mathématiques Appliquées, Algeria
 

In this paper, we study in a theoretical way the γ-Aminobutyric acid GABA, which has many important biological functions. The optimized molecular structure was studied by the DFT/B3LYP method with a 6-31 G (d, p) basis set, we used the software Gaussian 09. we are considering the vibrational spectra of the molecule. The Raman spectrum of GABA was recorded in the 4000-40 cm -1 region. This spectrum constitutes the experimental support that allows the theoretical reproduction of the vibrational frequencies. Good agreements were obtained between the observed and calculated frequencies. The scale factors are adjusted to obtain a good agreement between the calculated and observed frequencies. The results obtained reproduce the experimental frequencies.

Keywords

γ-Aminobutyric acid, DFT, vibrational spectra, Gaussian
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  • Force field calculation of GABA using ab-initio methods and Raman spectroscopy

Abstract Views: 146  |  PDF Views: 71

Authors

BOUTASTA Amel
Department of physics, Theoretical Physics Laboratory, University of Tlemcen, Tlemcen 13000, Algeria
BENOSMAN Abdelhakim
Department of physics, Theoretical Physics Laboratory, University of Tlemcen, Tlemcen 13000, Algeria
CHERIET Mouna
Center for Biotechnology Research (CRBT), Constantine, Algeria
KHELLAF Ammar
École Nationale Polytechnique de Constantine, Laboratoire des Mathématiques Appliquées, Algeria

Abstract


In this paper, we study in a theoretical way the γ-Aminobutyric acid GABA, which has many important biological functions. The optimized molecular structure was studied by the DFT/B3LYP method with a 6-31 G (d, p) basis set, we used the software Gaussian 09. we are considering the vibrational spectra of the molecule. The Raman spectrum of GABA was recorded in the 4000-40 cm -1 region. This spectrum constitutes the experimental support that allows the theoretical reproduction of the vibrational frequencies. Good agreements were obtained between the observed and calculated frequencies. The scale factors are adjusted to obtain a good agreement between the calculated and observed frequencies. The results obtained reproduce the experimental frequencies.

Keywords


γ-Aminobutyric acid, DFT, vibrational spectra, Gaussian

References