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

作者：Chamorro Posada Pedro^*; Silva Castro Iosody; Vazquez Cabo Jose; Martin Ramos Pablo; Maria Lopez Santos Jose; Martin Gil Jesus^*

来源：Journal of Spectroscopy, 2016, 2016: 1-7.

DOI：10.1155/2016/4058478

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.

• 出版日期2016