A Study of the Far Infrared Spectrum of N -Acetyl-D-Glucosamine Using THz-TDS,FTIR,and Semiempirical Quantum Chemistry Methods

The far infrared spectrum of n-acetyl-d-glucosamine has been studied by combining thz-tds and ftir characterization techniques with theoretical studies based on semiempirical quantum chemistry methods. a strong spectral peak at 60 cm-1 has been identified,which constitutes the main signature of the material in the terahertz band. calculated molecular vibrations are in good qualitative and semiquantitative agreement with both the thz-tds and ftir experiments. in comparison to previous dft-based studies,the semiempirical approach chosen herein,suitable for parallel multi-core and gpu acceleration,allows for a full study using periodic boundary conditions and no further approximations within a constrained computing time. © 2016 pedro chamorro-posada et al.