| 光谱学与光谱分析 |
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| Study on THz Spectra and Vibrational Modes of Benzoic Acid and Sodium Benzoate |
| ZHENG Zhuan-ping, FAN Wen-hui*, YAN Hui, LIU Jia, XU Li-min |
| State Key Laboratory of Transient Optics and Photonics, Xi’an Institute of Optics and Precision Mechanics, Chinese Academy of Sciences, Xi’an 710119, China |
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Abstract Terahertz time-domain spectroscopy was employed to measure the terahertz absorption spectra of benzoic acid and sodium benzoate at room temperature. The origins of the measured features of benzoic acid were summarized based on previous study. Density functional theory was used to compute and analyze the molecular structure and vibrational modes of sodium benzoate in monomer. Based on the obtained results, the authors found that the THz spectral features can be used to distinguish benzoic acid and sodium benzoate totally; the essential reason for the THz spectral difference between benzoic acid and sodium benzoate is that the electrovalent bond of sodium benzoate affects the values of covalent bond lengths and bond angles, as well as the molecular interactions and arrangement in unit cell; the measured features of benzoic acid and sodium benzoate come from the collective vibrations except the peaks located at 107 cm-1 of benzoic acid and 54 cm-1 of sodium benzoate.
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Received: 2012-07-19
Accepted: 2012-11-30
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Corresponding Authors:
FAN Wen-hui
E-mail: fanwh@opt.ac.cn
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[1] King M D, Buchanan W D, Korter T M. Journal of Pharmaceutical Sciences, 2011, 100: 1116.
[2] Fan W H, Burnett A, Upadhya P C, et al. Applied Spectroscopy, 2007, 61: 638.
[3] HOU Di-bo, YUE Fei-heng, KANG Xu-sheng, et al(侯迪波，岳飞亨，康旭升，等). Spectroscopy and Spectral Analysis(光谱学与光谱分析), 2012, 32(5): 1170.
[4] Ikeda T, Matsushita A, Tatsuno M, et al. Applied Physics Letter, 2005, 87: 034105.
[5] Liu H B, Chen Y Q, Zhang X C. Journal of Pharmaceutical Sciences, 2007, 96: 927.
[6] Zheng Z P, Fan W H, Yan H. Chemical Physics Letter，2012, 525: 140.
[7] Walther M, Plochocka P, Fischer B, et al. Biopolymers, 2002, 67: 310.
[8] Zhang Z Y, Yu X H, Zhao H W, et al. Optics Communications, 2007, 277: 273.
[9] Yan H, Fan W H, Zheng Z P. Optics Communications, 2012, 285: 1593.
[10] Takahashi M, Kawazoe Y, Ishikawa Y, et al. Chemical Physics Letter, 2009, 479: 211.
[11] Wu Q, Litz M, Zhang X C. Applied Physics Letter, 1996, 68: 2924.
[12] Becke A D. Journal of Chemical Physics, 1993, 98: 5648.
[13] Roothaan C C. Review of Modern Physics, 1951, 23: 69.
[14] Head-Gordon M, Pople J A, Frisch M J. Chemical Physics Letter, 1988, 153: 503. |
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