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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| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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Wiley
2016-01-01
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| Series: | Journal of Spectroscopy |
| Online Access: | http://dx.doi.org/10.1155/2016/4058478 |
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| author | Pedro Chamorro-Posada Iosody Silva-Castro José Vázquez-Cabo Pablo Martín-Ramos José María López-Santos Jesús Martín-Gil |
| author_facet | Pedro Chamorro-Posada Iosody Silva-Castro José Vázquez-Cabo Pablo Martín-Ramos José María López-Santos Jesús Martín-Gil |
| author_sort | Pedro Chamorro-Posada |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-a7b709e048c34b29ba550aa3fd108f7b |
| institution | Kabale University |
| issn | 2314-4920 2314-4939 |
| language | English |
| publishDate | 2016-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Spectroscopy |
| spelling | doaj-art-a7b709e048c34b29ba550aa3fd108f7b2025-02-03T01:09:03ZengWileyJournal of Spectroscopy2314-49202314-49392016-01-01201610.1155/2016/40584784058478A Study of the Far Infrared Spectrum of N-Acetyl-D-Glucosamine Using THz-TDS, FTIR, and Semiempirical Quantum Chemistry MethodsPedro Chamorro-Posada0Iosody Silva-Castro1José Vázquez-Cabo2Pablo Martín-Ramos3José María López-Santos4Jesús Martín-Gil5Departamento de Teoría de la Señal y Comunicaciones e IT, Universidad de Valladolid, ETSI Telecomunicación, Paseo Belén 15, 47011 Valladolid, SpainLaboratorio de Materiales Avanzados, ETSIIAA, Universidad de Valladolid, Avenida de Madrid 44, 34004 Palencia, SpainDepartamento de Teoría de la Señal y Comunicaciones, Universidad de Vigo, ETSI Telecomunicación, Lagoas Marcosende s/n, 36310 Vigo, SpainEPSH, Universidad de Zaragoza, Carretera de Cuarte s/n, 22071 Huesca, SpainDepartamento de Teoría de la Señal y Comunicaciones, Universidad de Vigo, ETSI Telecomunicación, Lagoas Marcosende s/n, 36310 Vigo, SpainLaboratorio de Materiales Avanzados, ETSIIAA, Universidad de Valladolid, Avenida de Madrid 44, 34004 Palencia, SpainThe 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.http://dx.doi.org/10.1155/2016/4058478 |
| spellingShingle | Pedro Chamorro-Posada Iosody Silva-Castro José Vázquez-Cabo Pablo Martín-Ramos José María López-Santos Jesús Martín-Gil A Study of the Far Infrared Spectrum of N-Acetyl-D-Glucosamine Using THz-TDS, FTIR, and Semiempirical Quantum Chemistry Methods Journal of Spectroscopy |
| title | A Study of the Far Infrared Spectrum of N-Acetyl-D-Glucosamine Using THz-TDS, FTIR, and Semiempirical Quantum Chemistry Methods |
| title_full | A Study of the Far Infrared Spectrum of N-Acetyl-D-Glucosamine Using THz-TDS, FTIR, and Semiempirical Quantum Chemistry Methods |
| title_fullStr | A Study of the Far Infrared Spectrum of N-Acetyl-D-Glucosamine Using THz-TDS, FTIR, and Semiempirical Quantum Chemistry Methods |
| title_full_unstemmed | A Study of the Far Infrared Spectrum of N-Acetyl-D-Glucosamine Using THz-TDS, FTIR, and Semiempirical Quantum Chemistry Methods |
| title_short | A Study of the Far Infrared Spectrum of N-Acetyl-D-Glucosamine Using THz-TDS, FTIR, and Semiempirical Quantum Chemistry Methods |
| title_sort | study of the far infrared spectrum of n acetyl d glucosamine using thz tds ftir and semiempirical quantum chemistry methods |
| url | http://dx.doi.org/10.1155/2016/4058478 |
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