结构相似单糖和二糖分子的太赫兹时域光谱研究

doi:10.3964/j.issn.1000-0593(2019)03-0686-07

Abstract
References
Related Citation (15)

Download: PDF (4086 KB)
Export: BibTeX | EndNote (RIS)

Abstract Experimental and theoretical investigations of the terahertz (THz) absorption spectra of two typical monosaccharides and disaccharides (D-glucose and lactose monohydrate), which have similar structures, were carried out by using terahertz time-domain spectroscopy (THz-TDS) and density functional theory (DFT). Firstly, the THz absorption spectra of D-glucose and lactose monohydrate were measured in the frequency range from 0.3 to 1.7 THz by THz-TDS system, and it was found that although the composition of lactose contained glucose, the THz-TDS was very sensitive to the structural changes of carbohydrates. The two carbohydrates showed their special THz fingerprint absorption characteristics in the measured THz band, respectively. Secondly, the vibration frequencies of these two carbohydrates in the THz band were calculated by using the DFT method, and the simulation results, including the unit cell configuration of D-glucose and the isolated-molecule and unit cell configuration of lactose monohydrate, were obtained. At the same time, combining molecular vibration animation displayed by GaussView and potential energy distributions (PED) analysis, the vibrational modes of these two carbohydrates in the THz band were assigned in detail. It was found that the vibrational modes of lactose monohydrate were closely related to the vibrational modes of hydroxyl (—OH), hydroxymethyl (—CH₂OH) and glycosidic bond. The absorption peaks of D-glucose at 1.44 THz and lactose monohydrate at 1.38 THz were mainly caused by intermolecular interactions (hydrogen bonds and van der Waals forces), especially the strong hydrogen bonds. Finally, using the reduced density gradient (RDG) analysis, the type and intensity of the intermolecular interactions of D-glucose and lactose monohydrate were visualized. The experimental results indicated that the THz-TDS technique has a keen perception for the subtle changes in the structure of carbohydrates, which provides an effective method for investigation of intermolecular interactions and detection of carbohydrates.

Key words：Terahertz time-domain spectroscopy (THz-TDS); D-glucose; Lactose monohydrate; Density functional theory (DFT)

Received: 2018-01-19 Accepted: 2018-05-05

ZTFLH:

O433.4

Corresponding Authors: XU Chuan-pei E-mail: xcp@guet.edu.cn

Cite this article:

URL:

https://www.gpxygpfx.com/EN/10.3964/j.issn.1000-0593(2019)03-0686-07 OR https://www.gpxygpfx.com/EN/Y2019/V39/I03/686

[1] YAN Wei, MA Miao, DAI Ze-lin, et al(闫微, 马淼, 戴泽林, 等). Acta Physica Sinica(物理学报), 2017, 66(3): 037801.
[2] YANG Jing-qi, LI Shao-xian, ZHAO Hong-wei, et al(杨静琦, 李绍限, 赵红卫, 等). Acta Physica Sinica(物理学报), 2014, 13: 105.
[3] ZHANG Qi, FANG Hong-xia, ZHANG Hui-li, et al(张琪, 方虹霞, 张慧丽, 等). Acta Chimica Sinica(化学学报), 2015, 73: 1069.
[4] LI Bin, LONG Yuan, LIU Hai-shun, et al(李斌, 龙园, 刘海顺, 等). Spectroscopy and Spectral Analysis(光谱学与光谱分析), 2017, 37(7): 2165.
[5] FANG Hong-xia, ZHANG Qi, ZHANG Hui-li, et al(方虹霞, 张琪, 张慧丽, 等). Chemical Journal of Chinese Universities(高等学校化学学报), 2015, 12: 2504.
[6] Zheng Z P, Fan W H, Li H, et al. Journal of Molecular Spectroscopy, 2014, 296(4): 9.
[7] HUANG Rui-rui, ZHAO Guo-zhong, LIU Ying, et al(黄瑞瑞, 赵国忠, 刘影, 等). Acta Optice Sinica(光学学报), 2015, 35(s2): s230001.
[8] WANG Wen-ai, LIU Wei, YANG Xi, et al(王文爱, 刘维, 杨茜, 等). Chinese Journal of Lasers(中国激光), 2016, 43(11): 241.
[9] FANG Hong-xia, ZHANG Qi, ZHANG Hui-li, et al(方虹霞, 张琪, 张慧丽, 等). Acta Physico-Chimica Sinica(物理化学学报), 2015, 2: 221.
[10] Zhang Y F, Huang R Y, Wang J W, et al. Chemical Physics Letters, 2014, 612: 223.
[11] Jamroz M H. Spectrochimica Acta Part A Molecular & Biomolecular Spectroscopy. 2013, 114: 220.
[12] Johnson E R, Keinan S, Morisanchez P, et al. Journal of the American Chemical Society, 2010, 132(18): 6498.
[13] CHEN Tao, CAI Zhi-hua(陈涛, 蔡治华). Laser & Optoelectronics Progress(激光与光电子学进展), 2018, 55(6): 063001.
[14] Chen T, Li Z, Yin X H, et al. Spectrochim Acta A, 2016, 153: 586.
[15] CHEN Xi-liang, CHEN Xin, ZHU Zhi-yong(陈西良, 陈欣, 朱智勇). Journal of Infrared and Millimeter Waves(红外与毫米波学报), 2013, 32(2): 150.
[16] TU Shan, ZHANG Wen-tao, XIONG Xian-ming, et al(涂闪, 张文涛, 熊显名, 等). Acta Photonica Sinica(光子学报), 2015, 4: 182.
[17] YANG Wen-sheng, GOU Rui-jun, ZHANG Shu-hai, et al(杨文升, 苟瑞君, 张树海, 等). Chinese Journal of Explosives & Propellants(火炸药学报), 2015, 38(6): 72.
[18] The Cambridge Crystallographic Data Centre: https://www.ccdc.cam.ac.uk/structures/.