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Brazilian Journal of Physics

, Volume 42, Issue 3–4, pp 180–185 | Cite as

Vibrational Spectroscopy of Xanthoxyline Crystals and DFT Calculations

  • A. M. R. Teixeira
  • H. S. Santos
  • M. R. J. R. Albuquerque
  • P. N. Bandeira
  • A. S. Rodrigues
  • C. B. Silva
  • G. O. M. Gusmão
  • P. T. C. Freire
  • R. R. F. BentoEmail author
Condensed Matter

Abstract

The Fourier transform infrared and Fourier transform Raman spectra of xanthoxyline crystals are reported, along with ab initio computations of the vibrational spectrum of the xanthoxyline molecule. The infrared and Raman spectra were recorded at 300 K in the 400- to 4,000- and 40- to 4,000-cm−1 intervals, respectively. The vibrational wave numbers and wave vectors were obtained from a density functional computation with the 6-31 G(d,p) basis set and the B3LYP approximation to the exchange correlation functional. Comparison with the theoretical results allows assignment of normal modes to the prominent features of the recorded spectra.

Keywords

Raman scattering Infrared scattering Normal modes Xanthoxyline crystal 

Notes

Acknowledgments

The authors would like to acknowledge the financial support from the Brazilian agencies FUNCAP and CNPq. We also thank the CENAPAD-SP for the use of the GAUSSIAN 98 software package and the computational facilities through the project reference proj373.

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Copyright information

© Sociedade Brasileira de Física 2012

Authors and Affiliations

  • A. M. R. Teixeira
    • 1
  • H. S. Santos
    • 2
  • M. R. J. R. Albuquerque
    • 2
  • P. N. Bandeira
    • 2
  • A. S. Rodrigues
    • 2
  • C. B. Silva
    • 3
  • G. O. M. Gusmão
    • 3
  • P. T. C. Freire
    • 3
  • R. R. F. Bento
    • 4
    Email author
  1. 1.Departamento de FísicaUniversidade Regional do CaririJuazeiro do NorteBrazil
  2. 2.Coordenação de QuımicaUniversidade Estadual Vale do AcaraúSobralBrazil
  3. 3.Departamento de FísicaUniversidade Federal do CearáFortalezaBrazil
  4. 4.Instituto de FísicaUniversidade Federal do Mato GrossoCuiabáBrazil

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