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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| Format: | Article |
| Language: | English |
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Wiley
2021-01-01
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| Series: | Journal of Spectroscopy |
| Online Access: | http://dx.doi.org/10.1155/2021/3469262 |
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| author | Tongjun Zhang Shasha Yan Jianjun Hao Dehua Li |
| author_facet | Tongjun Zhang Shasha Yan Jianjun Hao Dehua Li |
| author_sort | Tongjun Zhang |
| collection | DOAJ |
| 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 |
| id | doaj-art-0bf54549c63a43299726a348be784756 |
| institution | Kabale University |
| issn | 2314-4939 |
| language | English |
| publishDate | 2021-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Spectroscopy |
| spelling | doaj-art-0bf54549c63a43299726a348be7847562025-02-03T01:26:26ZengWileyJournal of Spectroscopy2314-49392021-01-01202110.1155/2021/34692623469262Experimental and Theoretical Investigations of Terahertz Spectra of the Structural Isomers: Mannose and GalactoseTongjun Zhang0Shasha Yan1Jianjun Hao2Dehua Li3College of Electronic and Information EngineeringCollege of Energy and Mining EngineeringCollege of Electronic and Information EngineeringCollege of Electronic and Information EngineeringThe 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.http://dx.doi.org/10.1155/2021/3469262 |
| spellingShingle | Tongjun Zhang Shasha Yan Jianjun Hao Dehua Li Experimental and Theoretical Investigations of Terahertz Spectra of the Structural Isomers: Mannose and Galactose Journal of Spectroscopy |
| title | 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_short | 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 |
| url | http://dx.doi.org/10.1155/2021/3469262 |
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