红外与毫米波学报, 2017, 36 (5): 538, 网络出版: 2017-11-21  

二硝基苯甲酸同分异构体的太赫兹与红外光谱特性

The optical properties of dinitrobenzoic acid isomers in the terahertz and infrared regions
作者单位
首都师范大学 物理系 北京市太赫兹波谱与成像重点实验室, 太赫兹光电子学教育部重点实验室, 北京成像技术高精尖创新中心, 北京 100048
摘要
利用太赫兹时域光谱系统(THz-TDS)和傅里叶变换红外光谱仪(FTIR)分别研究了2,4-, 2,5-, 3,4-, 3,5-二硝基苯甲酸的吸收谱.实验结果表明, 4种同分异构体的吸收光谱在红外波段(1 400~1 800 cm-1)表现出相似性, 而在太赫兹波段(0.3~2.2 THz)却存在非常明显的区别.利用密度泛函理论(DFT)对4种物质的吸收频谱进行计算, 并根据计算结果对吸收光谱的相似性和差异性进行解释.太赫兹时域光谱技术为鉴别物质的同分异构体提供了一种可行的手段.
Abstract
The absorption spectra of four dinitrobenzoic acid isomers were acquired over the range of 0.3~2.2 THz using a terahertz time-domain spectroscopy (THz-TDS) system and over the range of 1 400~1 800 cm-1 using a Fourier transform infrared spectrometer (FTIR). These isomers generate very similar IR spectra but there are substantial differences in the THz region. Vibrational spectra were simulated using density functional theory and the results of these calculations explain the differences and similarities in both the THz and FTIR spectra. THz-TDS technique appears to be a powerful means of identifying isomers in the pharmaceutical and chemical industries.
参考文献

[1] Bonwick G A, Sunb C, Abdul-Latifb P, et al. Determination of permethrin and cyfluthrin in water and sediment by gas chromatography-mass spectrometry operated in the negative chemical ionization mode[J]. J. Chromatography A. 1995, 702:293-302.

[2] Armenta S, Garrigues S, Guardia M, et al. Determination of iprodione in agrochemicals by infrared and Raman spectrometry[J]. Anal. Bioanal. Chem. 2007, 387:2887-2894.

[3] Ferguson B, Zhang X C. Materials for terahertz science and technonogy[J]. Nat. Mater. 2002, 1:26-33.

[4] Han P Y, Tani M, Usami M, et al. A direct comparison between terahertz time-domain spectroscopy and far-infrared Fourier transform spectroscopy[J]. J. Appl. Phys. 2001, 89(4):2357-2359.

[5] Siegel P H. Terahertz technology in biology and medicine[C]. IEEE Trans. Microw. Theory Tech. 2004, 52(10):2438-2447.

[6] Li N, Shen J L, Sun J H, et al. Study on the THz spectrum of methamphetamine[J]. Opt. Express. 2005, 13(18):6750-6755.

[7] Zhang Y, Peng X H, Chen Y, et al. A first priciciple study of terahertz (THz) spectra of acephate[J]. Chem. Phys. Lett. 2008, 452:59-66.

[8] Hua Y F, Zhang H J. Qualitative and quantitatitive detection of pesticides with terahertz time-domain spectroscopy[J]. IEEE Trans. Microw. Theory Tech. 2010, 58(7):2064-2070.

[9] Brown E R, Bjarnason J E, Chan T L J, et al. Optical attenuation signatures of Bacillus subtillis in the THz region[J]. Appl. Phys. Lett. 2004, 84(18):3438-3440.

[10] Walther M, Fischer B M, Jepsen P U. Noncovalent intermolecular forces in polycrystalline and amorphous saccharides in the far infrared[J]. Chem. Phys. 2003, 288:261-268.

[11] Zhang Z Y, Yu X H, Zhao H W, et al. Component analysis to isomer mixture with THz-TDS[J]. Opt. Commun. 2007, 277:273-276.

[12] Yamaguchi M, Miyamaru F, Yamamoto K, et al. Terahertz absorption spectra of L-, D-, and DL-alanine and their application to determination of enantiometric composition[J]. Appl. Phys. Lett. 2005, 86(5):053903.

[13] Walther M, Fischer B M, Ortner A, et al. Chemical sensing and imaging with pulsed terahertz radiation[J]. Anal. Bioanal. Chem. 2010, 397:1009-1017.

[14] Jiang Y, Zhou F S, Wen X D, et al. Terahertz absorption spectroscopy of benzamide, acrylamide, caprolactam, salicylamide, and sulfanilamide in the solid state[J]. Journal of Spectroscopy, 2014, 2014:1-9.

[15] LIU J W, SHEN J L, ZHANG B. Identification of six isomers of dimethylbenzoic acid by using terahertz time-domain spectroscopy technique[J]. Spectrosc. Spect. Anal. (刘建伟,张波,沈京玲.太赫兹技术对二甲基苯甲酸六种同分异构体的识别.光谱学与光谱分析), 2015, 35(11):3041-3045.

[16] Oppenheim K C, Korter T M, Melinger J S, et al. Solid-state density functional theory investigation of the terahertz spectra of the structural isomers 1,2-dicyanobenzene and 1,3-dicyanobenzene[J]. J. Phys. Chem. A. 2010, 114:12513-12521.

[17] Zheng Z P, Fan W H, Yan H. Terahertz absorption spectra of benzene-1,2-diol, benzene-1,3-diol and benzene-1,4-diol[J]. Chem. Phys. Lett. 2012, 525:140-143.

[18] Du Y, Hao G H, Zhao R J, et al. Investigating the position isomerism effect of dihydroxybenzoic acid compounds by terahertz time-domain spectroscopy[J]. Proc. Spie. 2012, 8330:83300.

[19] Dash J, Ray S, Nallappan K, et al. Terahertz spectroscopy and solid-state density functional theory calculations of cyanobenzaldehyde isomers[J]. J. Phys. Chem. A. 2015, 119:7991-7999.

[20] He T, Shen J L, Liang M Y. Quantitative identification of illicit drugs by using SOM neural networks[J]. Measurenment. 2011, 44:391-398.

[21] Shen Y C, Upadhya P C, Linfield E H, et al. Temperature-dependent low-frequency vibrational spectra of purine and adenine[J]. Appl. Phys. Lett. 2003, 82(14):2350-2352.

[22] Zhao G Z, Wang H, Liu L M, et al. THz spectra of parabens at low temperature[J]. Sci. China Inf. Sci. 2012, 55(1):114-119.

[23] Bichara L C, Lanus H E, Nieto C G, et al. Density functional theory calculations of the molecular force field of L-Ascorbic acid, vitamin C[J]. J. Phys. Chem. A. 2010, 114:4997-5004.

[24] Wang G Q, Shen J L, Jia Y. Vibrational spectra of ketamine hydrochloride and 3,4-methylenedioxymethamphetamine in terahertz range[J]. J. Appl. Phys.2007, 102(1):013106.

张建娜, 张波, 沈京玲. 二硝基苯甲酸同分异构体的太赫兹与红外光谱特性[J]. 红外与毫米波学报, 2017, 36(5): 538. ZHANG Jian-Na, ZHANG Bo, SHEN Jing-Ling. The optical properties of dinitrobenzoic acid isomers in the terahertz and infrared regions[J]. Journal of Infrared and Millimeter Waves, 2017, 36(5): 538.

关于本站 Cookie 的使用提示

中国光学期刊网使用基于 cookie 的技术来更好地为您提供各项服务,点击此处了解我们的隐私策略。 如您需继续使用本网站,请您授权我们使用本地 cookie 来保存部分信息。
全站搜索
您最值得信赖的光电行业旗舰网络服务平台!