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...
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Published in | Journal of Spectroscopy Vol. 2016; no. 2016; pp. 1 - 7 |
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Main Authors | , , , , , |
Format | Journal Article |
Language | English |
Published |
Cairo, Egypt
Hindawi Publishing Corporation
01.01.2016
John Wiley & Sons, Inc Wiley |
Subjects | |
Online Access | Get full text |
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Summary: | 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. |
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ISSN: | 2314-4920 2314-4939 |
DOI: | 10.1155/2016/4058478 |