A study of the far infrared Spectrum of N -Acetyl-D-Glucosamine using THz-TDS, FTIR, and semiempirical quantum chemistry methods

Chamorro-Posada, P. ; Silva-Castro, I. ; Vázquez-Cabo, J. ; Martín-Ramos, P. (Universidad de Zaragoza) ; López-Santos, J.M. ; Martín-Gil, J.

Resumen: 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.

Idioma: Inglés

DOI: 10.1155/2016/4058478

Año: 2016

Publicado en: Journal of Spectroscopy 2016 (2016), 4058478 [7 pp]
ISSN: 2314-4920

Factor impacto JCR: 0.761 (2016)

Categ. JCR: SPECTROSCOPY rank: 33 / 41 = 0.805 (2016) - Q4 - T3
Categ. JCR: BIOCHEMICAL RESEARCH METHODS rank: 74 / 77 = 0.961 (2016) - Q4 - T3

Factor impacto SCIMAGO: 0.215 - Analytical Chemistry (Q4) - Spectroscopy (Q4) - Atomic and Molecular Physics, and Optics (Q4)

Financiación: info:eu-repo/grantAgreement/ES/MINECO/TEC2011-28683-C02-02
Financiación: info:eu-repo/grantAgreement/ES/MINECO/TEC2015-69665-R

Tipo y forma: Artículo (Versión definitiva)

Área (Departamento): Area Ingeniería Agroforestal (Dpto. CC.Agrar.y Medio Natural)