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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Bibliographic Details
Published inJournal of Spectroscopy Vol. 2016; no. 2016; pp. 1 - 7
Main Authors López-Santos, José María, Martín-Ramos, Pablo, Vázquez-Cabo, José, Silva-Castro, Iosody, Chamorro-Posada, P., Martín-Gil, Jesús
Format Journal Article
LanguageEnglish
Published Cairo, Egypt Hindawi Publishing Corporation 01.01.2016
John Wiley & Sons, Inc
Wiley
Subjects
Amines
Chemical properties
Fourier transform infrared spectroscopy
Methods
Quantum chemistry
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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.
ISSN:2314-4920
2314-4939
DOI:10.1155/2016/4058478