Anharmonic vibrational spectral analysis of L-(-)-xylose molecule

Abstract

In this work, a detailed vibrational analysis of L-(-)-xylose molecule has been carried out. The geometrical parameters and anharmonic spectrum have been calculated and compared with XRD, FTIR (4000–400[Formula: see text]cm[Formula: see text]) and FT-Raman (4000–50[Formula: see text]cm[Formula: see text]) observed data. The simulated data along with IR and Raman intensities were calculated using DFT/B3LYP level of theory in combination with 6-311[Formula: see text]G(d,p) basis set. The experimental and theoretical results are found to be in a good agreement with each other. Moreover, thermodynamic properties, molecular electrostatic potential (MEP) and natural bond orbital (NBO) analysis of L-(-)-xylose are also reported. The calculated HOMO and LUMO energies confirm the charge transfer within the molecule.