Article,
Vibrational Spectroscopy of Xanthoxyline Crystals and DFT Calculations
BRAZILIAN JOURNAL OF PHYSICS, 42 (3-4): 180-185 (2012)
DOI: 10.1007/s13538-012-0075-0
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.
