Experimental and Theoretical Investigations of Terahertz Spectra of the Structural Isomers: Mannose and Galactose

The high-resolution terahertz spectra of the two structural isomers, mannose and galactose, have been measured by terahertz time-domain spectroscopy (THz-TDS) in the range of 0.5–4.0 THz at room temperature. Significant differences between these similar molecules have been found in their THz charact...

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Autores principales:	Tongjun Zhang, Shasha Yan, Jianjun Hao, Dehua Li
Formato:	article
Lenguaje:	EN
Publicado:	Hindawi Limited 2021
Materias:	Optics. Light QC350-467
Acceso en línea:	https://doaj.org/article/0bf54549c63a43299726a348be784756
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spelling	oai:doaj.org-article:0bf54549c63a43299726a348be7847562021-11-08T02:36:07ZExperimental and Theoretical Investigations of Terahertz Spectra of the Structural Isomers: Mannose and Galactose2314-493910.1155/2021/3469262https://doaj.org/article/0bf54549c63a43299726a348be7847562021-01-01T00:00:00Zhttp://dx.doi.org/10.1155/2021/3469262https://doaj.org/toc/2314-4939The high-resolution terahertz spectra of the two structural isomers, mannose and galactose, have been measured by terahertz time-domain spectroscopy (THz-TDS) in the range of 0.5–4.0 THz at room temperature. Significant differences between these similar molecules have been found in their THz characteristic spectra, implying that THz-TDS is a powerful tool for identifying isomers. Structural analyses and normal mode calculations of the two systems were performed using solid-state density functional theory (DFT) with the PBE and PW91 density functionals as well as using gas-state DFT with B3LYP hybrid functional. Among these calculations, the solid-state simulated results obtained from the PBE method exhibit a good agreement with the experimentally measured spectra. According to the calculated results of PBE, the observed spectral features were assigned as primarily external lattice translations, deformations, and rotations with lesser contributions due to intramolecular motion of pyranose ring, CH2OH group, and hydroxyl groups.Tongjun ZhangShasha YanJianjun HaoDehua LiHindawi LimitedarticleOptics. LightQC350-467ENJournal of Spectroscopy, Vol 2021 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Optics. Light QC350-467
spellingShingle	Optics. Light QC350-467 Tongjun Zhang Shasha Yan Jianjun Hao Dehua Li Experimental and Theoretical Investigations of Terahertz Spectra of the Structural Isomers: Mannose and Galactose
description	The high-resolution terahertz spectra of the two structural isomers, mannose and galactose, have been measured by terahertz time-domain spectroscopy (THz-TDS) in the range of 0.5–4.0 THz at room temperature. Significant differences between these similar molecules have been found in their THz characteristic spectra, implying that THz-TDS is a powerful tool for identifying isomers. Structural analyses and normal mode calculations of the two systems were performed using solid-state density functional theory (DFT) with the PBE and PW91 density functionals as well as using gas-state DFT with B3LYP hybrid functional. Among these calculations, the solid-state simulated results obtained from the PBE method exhibit a good agreement with the experimentally measured spectra. According to the calculated results of PBE, the observed spectral features were assigned as primarily external lattice translations, deformations, and rotations with lesser contributions due to intramolecular motion of pyranose ring, CH2OH group, and hydroxyl groups.
format	article
author	Tongjun Zhang Shasha Yan Jianjun Hao Dehua Li
author_facet	Tongjun Zhang Shasha Yan Jianjun Hao Dehua Li
author_sort	Tongjun Zhang
title	Experimental and Theoretical Investigations of Terahertz Spectra of the Structural Isomers: Mannose and Galactose
title_short	Experimental and Theoretical Investigations of Terahertz Spectra of the Structural Isomers: Mannose and Galactose
title_full	Experimental and Theoretical Investigations of Terahertz Spectra of the Structural Isomers: Mannose and Galactose
title_fullStr	Experimental and Theoretical Investigations of Terahertz Spectra of the Structural Isomers: Mannose and Galactose
title_full_unstemmed	Experimental and Theoretical Investigations of Terahertz Spectra of the Structural Isomers: Mannose and Galactose
title_sort	experimental and theoretical investigations of terahertz spectra of the structural isomers: mannose and galactose
publisher	Hindawi Limited
publishDate	2021
url	https://doaj.org/article/0bf54549c63a43299726a348be784756
work_keys_str_mv	AT tongjunzhang experimentalandtheoreticalinvestigationsofterahertzspectraofthestructuralisomersmannoseandgalactose AT shashayan experimentalandtheoreticalinvestigationsofterahertzspectraofthestructuralisomersmannoseandgalactose AT jianjunhao experimentalandtheoreticalinvestigationsofterahertzspectraofthestructuralisomersmannoseandgalactose AT dehuali experimentalandtheoreticalinvestigationsofterahertzspectraofthestructuralisomersmannoseandgalactose
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Experimental and Theoretical Investigations of Terahertz Spectra of the Structural Isomers: Mannose and Galactose

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