L-,D-和DL-阿拉伯糖的太赫兹时域光谱研究
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摘要
利用太赫兹时域光谱(THz-TDS)技术和密度泛函理论(DFT)模拟相结合的方法,研究了阿拉伯糖手性异构体在太赫兹波段的光谱特性。THz-TDS测试发现L-,D-和DL-阿拉伯糖在0.4~1.8THz有效频谱范围内表现出各自的特征吸收峰,且三者的吸收谱有明显差异。运用Gaussian09软件中密度泛函理论计算了L-,D-和DL-阿拉伯糖的吸收谱,并对其特征吸收峰进行了指认。研究结果表明:理论与实验得到的特征吸收峰的一些峰位有一定程度的吻合,太赫兹时域光谱能够鉴别阿拉伯糖手性异构体和它们的外消旋化合物,即利用太赫兹时域光谱能够揭示手性异构体结构差异与其太赫兹光谱之间的相关性,这为研究手性异构体和它们的外消旋体的检测和分析提供了新方法。
Terahertz time-domain spectroscopy(THz-TDS)and density functional theory(DFT)simulation are adopted to study the spectral properties of arabinose chiral isomers in the terahertz band.It is found that L-,D-and DL-arabinose show their characteristic absorption peaks in the effective spectrum range of 0.4-1.8 THz,and the absorption spectra of the three arabinoses are obviously different.The absorption spectra of L-,D-and DLarabinose are calculated with the use of density functional theory in Gaussian09 software,and the characteristic absorption peaks are identified.The results show that the theoretical simulation is consistent with the experimental result and terahertz time-domain spectra can be used to identify the arabinose chiral isomers and their racemic compounds.This indicates that the correlation between chiral isomers and their terahertz spectra can be revealed by terahertz time-domain spectra.So terahertz time-domain spectra provide a new method for studying the detection and analysis of chiral isomers and their racemic compounds.
Terahertz time-domain spectroscopy(THz-TDS)and density functional theory(DFT)simulation are adopted to study the spectral properties of arabinose chiral isomers in the terahertz band.It is found that L-,D-and DL-arabinose show their characteristic absorption peaks in the effective spectrum range of 0.4-1.8 THz,and the absorption spectra of the three arabinoses are obviously different.The absorption spectra of L-,D-and DLarabinose are calculated with the use of density functional theory in Gaussian09 software,and the characteristic absorption peaks are identified.The results show that the theoretical simulation is consistent with the experimental result and terahertz time-domain spectra can be used to identify the arabinose chiral isomers and their racemic compounds.This indicates that the correlation between chiral isomers and their terahertz spectra can be revealed by terahertz time-domain spectra.So terahertz time-domain spectra provide a new method for studying the detection and analysis of chiral isomers and their racemic compounds.
引文
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[20]Fang H X,Zhang Q,Zhang H L,et al.Terahertz spectroscopic and density functional theoretical analysis of cocrystal between olmesartan and benzoic acid[J].Chemical Journal of Chinese Universities,2015,36(12):2504-2510.方虹霞,张琪,张慧丽,等.奥美沙坦与苯甲酸共晶的太赫兹光谱与密度泛函理论分析[J].高等学校化学学报,2015,36(12):2504-2510.
[21]Wang W A,Liu W,Yang Q,et al.Terahertz timedomain spectroscopy of anhydrous glucose[J].Chinese Journal of Lasers,2016,43(11):1111001.王文爱,刘维,杨茜,等.无水葡萄糖的太赫兹时域光谱特性[J].中国激光,2016,43(11):1111001.
[22]Gi T.Experimental method investigation and its application base on THz-TDS[D].Shanghai:Shanghai Institute of Applied Physics,Chinese Academy of Sciences,2007:54-59.吉特.THz-TDS实验方法研究及其应用[D].上海:中国科学院上海应用物理研究所,2007:54-59.
[2]Li J R,Li J S.Research on plant oil by using terahertz time-domain spectroscopy[J].Journal of the Chinese Cereals and Oils Association,2010,25(3):112.李建蕊,李九生.植物油的太赫兹光谱[J].中国粮油学报,2010,25(3):112.
[3]Li W J,Wang T Y,Zhou Y,et al.Terahertz nondestructive inspection of air defect within adhesive layers of multi-layer bonded structure[J].Acta Optica Sinica,2017,37(1):0111002.李文军,王天一,周宇,等.多层胶接结构胶层空气缺陷的太赫兹无损检测[J].光学学报,2017,37(1):0111002.
[4]Zhao R J,He J L,Li J,et al.Terahertz time-domain spectroscopy of L-and DL-fudosteine[J].Acta Physico-Chimica Sinica,2011,27(12):2743-2748.赵容娇,何金龙,李璟,等.L-和DL-福多司坦的太赫兹光谱分析[J].物理化学学报,2011,27(12):2743-2748.
[5]Yang Y,Sun Q,Deng Y Q,et al.Study on beat signal with high signal-to-noise ratio in terahertz frequency measurement[J].Chinese Journal of Lasers,2017,44(6):0604006.杨奕,孙青,邓玉强,等.太赫兹频率测量中高信噪比拍频信号的研究[J].中国激光,2017,44(6):0604006.
[6]Zhang J Q,Dai J M,Grischkowsky D R.Waveguide THz-TDS observation of thin water layers[C].Conference on Lasers and Electro-Optics,2004:8281536.
[7]Gi T,Zhao H W,Zhang Z Y,et al.Terahertz timedomain spectroscopy of D-,L-,and DL-penicillamines[J].Acta Physico-Chimica Sinica,2006,22(9):1159-1163.吉特,赵红卫,张增艳,等.D-、L-和DL-青霉胺的太赫兹时域光谱[J].物理化学学报,2006,22(9):1159-1163.
[8]Zhao R J.The application of terahertz spectroscopy technique in medicine analysis[D].Hangzhou:China Jiliang University,2013:17-21.赵容娇.太赫兹技术在药物分析中的应用[D].杭州:中国计量学院,2013:17-21.
[9]Liu W B.Determination of chiral molecules and R/Sconfiguration of chiral carbon atoms[J].Education in Chemistry,2011(4):54-56.刘文兵.手性分子及R、S构型手性碳原子的判断[J].化学教学,2011(4):54-56.
[10]Luo C R,Hou Y L,Chen Z X.Effects of chirality of arabinose on formation of volatile flavor compounds in arabinose/cysteine model systems[J].Food and Machinery,2012,28(1):8-18.罗昌荣,侯亚龙,陈正行.手性对阿拉伯糖/半胱氨酸模型体系挥发性产物形成的影响[J].食品与机械,2012,28(1):8-18.
[11]Liu J Y,Wu S B.Chemical graphic design and molecular calculations[M].Guangzhou:South China Science and Technology University Press,2009:204-345.刘江燕,武书彬.化学图文设计与分子模拟计算[M].广州:华南理工大学出版社,2009:204-345.
[12]Yu B,Zeng F,Yang Y,et al.Torsional vibrational modes of tryptophan studied by terahertz time-domain spectroscopy[J].Biophysical Journal,2004,86(3):1649-1654.
[13]Qi N,Zhang Z Y,Xiang Y H,et al.Terahertz timedomain spectroscopy combined with fuzzy rulebuilding expert system and fuzzy optimal associative memory applied to diagnosis of cervical carcinoma[J].Medical Oncology,2015,32(1):383.
[14]Dorney T D,Baraniuk R G,Mittleman D M.Material parameter estimation with terahertz timedomain spectroscopy[J].Journal of the Optical Society of America A,2001,18(7):1562-1571.
[15]Duvillaret L,Garet F,Coutaz J L.A reliable method for extraction of material parameters in terahertz time-domain spectroscopy[J].IEEE Journal of Selected Topics in Quantum Electronics,2002,2(3):739-746.
[16]Ge M,Zhao H W,Gi T,et al.Terahertz timedomain spectroscopy of common pentasaccharides[J].Science in China Series B:Chemistry,2005,35(6):441-445.葛敏,赵红卫,吉特,等.常见五元糖的太赫兹时域光谱[J].中国科学B缉:化学,2005,35(6):441-445.
[17]Becke A D.Density-functional thermochemistry.III.The role of exact exchange[J].Journal of Chemical Physics,1993,98(7):5648-5652.
[18]Zhang T Y,Zhang C H,Zhao X Y,et al.Terahertz absorption spectra simulation of glutamine based on quantum-chemical calculation[J].Spectroscopy and Spectral Analysis,2015,35(8):2073-2077.张天尧,张朝晖,赵小燕,等.基于量子化学计算的谷氨酰胺太赫兹吸收谱模拟[J].光谱学与光谱分析,2015,35(8):2073-2077.
[19]Chen T,Zhang C J,Xu C P.Study on terahertz time-domain spectroscopy of tartaric acid isomers[J].Laser&Optoelectronics Progress,2017,54(8):081202.陈涛,张超杰,许川佩.酒石酸异构体的太赫兹光谱研究[J].激光与光电子学进展,2017,54(8):081202.
[20]Fang H X,Zhang Q,Zhang H L,et al.Terahertz spectroscopic and density functional theoretical analysis of cocrystal between olmesartan and benzoic acid[J].Chemical Journal of Chinese Universities,2015,36(12):2504-2510.方虹霞,张琪,张慧丽,等.奥美沙坦与苯甲酸共晶的太赫兹光谱与密度泛函理论分析[J].高等学校化学学报,2015,36(12):2504-2510.
[21]Wang W A,Liu W,Yang Q,et al.Terahertz timedomain spectroscopy of anhydrous glucose[J].Chinese Journal of Lasers,2016,43(11):1111001.王文爱,刘维,杨茜,等.无水葡萄糖的太赫兹时域光谱特性[J].中国激光,2016,43(11):1111001.
[22]Gi T.Experimental method investigation and its application base on THz-TDS[D].Shanghai:Shanghai Institute of Applied Physics,Chinese Academy of Sciences,2007:54-59.吉特.THz-TDS实验方法研究及其应用[D].上海:中国科学院上海应用物理研究所,2007:54-59.
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