| 光谱学与光谱分析 |
|
|
|
|
|
| Characterization and Simulation of Far-Infrared Spectroscopy for Saturated Monohydric Alcohols |
| MA Chun-qian, XU Xiang-dong*, DING Lian, LIU Yi-ke, LUO Meng-jia, HE Qiong, HUANG Rui, WEN Yue-jiang, SUN Zi-qiang |
| State Key Laboratory of Electronic Thin Films and Integrated Devices, Ministry of Education Key Laboratory of Photoelectric Detection & Sensor Integration Technology, School of Optoelectronic Information, University of Electronic Science and Technology of China, Chengdu 610054, China |
|
|
|
|
Abstract Fourier transform infrared-attenuated total reflection (FTIR-ATR) was employed to measure the far-infrared (FIR) spectra in wavenumbers of 30～300 cm-1 for six kinds of saturated monohydric alcohols, namely: methanol, ethanol, propanol, isopropanol, butanol and isobutanol. Further analysis of the FIR spectra for these monohydric alcohols with similar chemical structures reveals that absorption peaks are observed obviously for these alcohols in the 30～150 cm-1 band, whereas not obvious peaks are measured in the 150～300 cm-1 band. Moreover, it was found that the monohydric alcohols with higher hydroxy concentration possess lower average FIR transmission. In addition, the average FIR transmissions of linear chain monohydric alcohols are higher than those of the branched chain ones. Furthermore, the density functional theory (DFT) B3LYP/6-311G(d,p) basis set was employed to simulate the structures optimization and to calculate the responding frequencies of the methanol monomer and polymer. Simulation result indicates that no absorption peaks are found in the 30～150 cm-1 band for the methanol monomer molecule, whereas there are obvious absorption peaks for the methanol polymers in the same band. In addition, the simulated absorption peak positions for the methanol polymers are in agreement with those experimentally measured. Both results indicate that the absorption of the methanol in Terahertz (THz) is attributed to the collective vibrations of different kinds of polymer, and that the polymer for methanol is mainly trimmer. This paper not only provides a new way to investigate the responding frequencies of organic molecule in THz band, but also is helpful for the FTIR-ATR study of other organic molecules.
|
|
Received: 2013-07-02
Accepted: 2013-11-13
|
|
|
|
Corresponding Authors:
XU Xiang-dong
E-mail: xdxu@uestc.edu.cn
|
|
[1] Ferguson B, Zhang X C. Nature Materials, 2002, 1: 26.
[2] Walther M, Plochocka P, Fischer B, et al. Biopolymers, 2002, 67: 310.
[3] Fischer B M, Walther M, Jepsen P U. Physics in Medicine and Biology, 2002, 47: 3807.
[4] Smye S W, Chamberlain J M, Fitzgerald A J, et al. Physics in Medicine and Biology, 2001, 46: R101.
[5] Laib J P, Mittleman D M. Journal of Infrared, Millimeter, and Terahertz, 2010, 31: 1015.
[6] Kindt J T, Schmuttenmaer C A. Journal of Chemical Physics, 1996, 100: 10373.
[7] JIA Ting-jian, LI Peng-wei, SHANG Zhi-guo, et al(贾廷见，李朋伟, 尚治国，等). The Journal of Light Scattering(光散射学报), 2007, 19: 1004.
[8] Yu B, Zeng F, Yang Y, et al. Biophysical Journal, 2004, 86: 1649.
[9] MA Shi-hua, SHI Yu-lei, XU Xin-long, et al(马士华, 施宇蕾, 徐新龙, 等). Acta Physica Sinica(物理学报), 2006, 55: 4091.
[10] YUE Wei-wei, WANG Wei-ning, ZHAO Guo-zhong, et al(岳伟伟，王卫宁，赵国忠, 等). Acta Physica Sinica(物理学报), 2005, 54: 3094.
[11] Sarkhel S, Desiraju G R. Proteins: Structure, Function, and Bioinformatics, 2004, 54: 247.
[12] ZHENG Zhuan-ping, FAN Wen-hui, YAN Hui, et al(郑转平，范文慧，闫 慧，等). Spectroscopy and Spectral Analysis(光谱学与光谱分析), 2013, 33(3): 582.
[13] Grev R S, Janssen C L, Schaefer H F. The Journal of Chemical Physics, 1991, 95(7): 5128.
[14] Ohno K, Shimoaka T, Akai N, et al. Journal of Chemical Physics, 2008, 112: 7342.
[15] Laurette S, Treizebre A, Bocquet B. 14th International Conference on Miniaturized Systems for Chemistry and Life Sciences, The Netherlands Geoningen, 2010, 1964.
[16] Nickel D V, Mittleman D M. Lasers and Electro-Optics, 2012, 6: 1.
[17] GE Min, ZHAO Hong-wei, JI Te, et al(葛 敏，赵红卫，吉 特，等). Science in China Series B: Chemistry(中国科学B辑: 化学), 2005, 35(6): 441.
[18] Mó O, Yáez M, Elguero J. Journal of Chemical Physics, 1997, 107: 3592.
[19] Shi Y J, Consta S, Das A K, et al. Journal of Chemical Physics, 2002, 116: 6990. |
| [1] |
LIU Jia1, 2, GUO Fei-fei2, YU Lei2, CUI Fei-peng2, ZHAO Ying2, HAN Bing2, SHEN Xue-jing1, 2, WANG Hai-zhou1, 2*. Quantitative Characterization of Components in Neodymium Iron Boron Permanent Magnets by Laser Induced Breakdown Spectroscopy （LIBS）[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 141-147. |
| [2] |
LI Xiao-dian1, TANG Nian1, ZHANG Man-jun1, SUN Dong-wei1, HE Shu-kai2, WANG Xian-zhong2, 3, ZENG Xiao-zhe2*, WANG Xing-hui2, LIU Xi-ya2. Infrared Spectral Characteristics and Mixing Ratio Detection Method of a New Environmentally Friendly Insulating Gas C5-PFK[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3794-3801. |
| [3] |
ZHANG Peng1, 3, YANG Yi-fan1, WANG Hui1, TU Zong-cai1, 2, SHA Xiao-mei2, HU Yue-ming1*. A Review of Structural Characterization and Detection Methods of Glycated Proteins in Food Systems[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(09): 2667-2673. |
| [4] |
CHEN Tu-nan1, 2, LI Kang1, QIU Zong-jia1, HAN Dong1, 2, ZHANG Guo-qiang1, 2*. Simulation Analysis and Experiment Verification of Insulating Material-Based Photoacoustic Cell[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(09): 2922-2927. |
| [5] |
LI Zhi1, WANG Xia1*, XU Can1*, LI Peng2, HUO Yu-rong1, FU Jing-yu1, WANG Pei1, FENG Fei3. Review of Spectral Characterization and Identification of Unresolved Space Objects[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(05): 1329-1339. |
| [6] |
FENG Yu, ZHANG Yun-hong*. Rapid ATR-FTIR Principal Component Analysis of Commercial Milk[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(03): 838-841. |
| [7] |
XU Wei-xin, XIA Jing-jing, WEI Yun, CHEN Yue-yao, MAO Xin-ran, MIN Shun-geng*, XIONG Yan-mei*. Rapid Determination of Oxytetracycline Hydrochloride Illegally Added in Cattle Premix by ATR-FTIR[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(03): 842-847. |
| [8] |
ZHANG Yu-feng1, WU Yu-ling2, WU Yuan-qing1*, JIA Hui2, LIU Wen-hao2, DAI Jing-min3. Effect of Surface Structure on Emissivity of Area Blackbody[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(02): 389-393. |
| [9] |
QIAO Lu1, LIU Rui-na1, ZHANG Rui1, ZHAO Bo-yu1, HAN Pan-pan1, 2, ZHOU Chun-ya1, 3, ZHANG Yu-qing1, 4, DONG Cheng-ming1*. Analysis of Spectral Characteristics of Soil Under Different Continuous Cropping of Rehmannia Glutinosa Based on Infrared Spectroscopy[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(02): 541-548. |
| [10] |
YANG Shan, CAI Xiu-qin, LIU Yu-han, WANG Wei. A Simple Measuring Method for Infrared Spectroscopy of Liquid Matters[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2022, 42(07): 2143-2147. |
| [11] |
WANG Zhi-hao, YIN Yong*, YU Hui-chun, YUAN Yun-xia, XUE Shu-ning. Early Warning Method of Apple Spoilage Based on 2D Hyperspectral
Information Representation With Pixel Mean and Variance[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2022, 42(07): 2290-2296. |
| [12] |
JIN Peng-fei1, 2, 3, TANG Yu-yu2, 3*, WEI Jun2, 3. Simulation and Noise Analysis of Pushbroom Multi-Gain Spectral Imaging[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2022, 42(06): 1922-1927. |
| [13] |
XU Heng-shan2, GONG Guan-qun1, 2*, ZHANG Ying-jie1, 2, YUAN Fei2, ZHANG Yong-xia2. The Spectroscopic Characteristics of Fulvic Acid Complexed With Copper Ion and the Construction of the Mechanism of Action[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2022, 42(04): 1010-1016. |
| [14] |
LI Zheng1, 2, 3, TU Cui1, 2, 3*, WU Xiao-cheng1, 2, 3, HU Xiong1, 3. Simulation of Space Borne Ionospheric Airglow Imaging[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2022, 42(03): 828-834. |
| [15] |
CAO Qiu-hong, LIN Hong-mei, ZHOU Wei, LI Zhao-xin, ZHANG Tong-jun, HUANG Hai-qing, LI Xue-min, LI De-hua*. Water Quality Analysis Based on Terahertz Attenuated Total Reflection Technology[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2022, 42(01): 31-37. |
|
|
|
|
