呋喃妥因的太赫兹光谱分析

doi:10.3964/j.issn.1000-0593(2012)07-1744-04

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摘要：利用太赫兹时域光谱技术测量了硝基呋喃类药物中呋喃妥因原药在0.2～1.8 THz范围内的吸收系数、折射率等光学指纹特性，结果表明呋喃妥因在该频率范围内出现了多个强度不同的特征吸收峰，吸收系数光谱可用于鉴定呋喃妥因。借助Gaussian软件利用密度泛函理论对呋喃妥因分子在0.2～1.8 THz范围内的吸收系数光谱进行了模拟，并对吸收系数实验光谱中部分吸收峰的振动模式进行了分析和指认。结果表明实验谱中1.25和1.60 THz处的吸收峰与理论谱中1.30和1.67 THz处吸收峰一致，是由呋喃妥因分子内的振动模式引起的。

关键词：呋喃妥因;硝基呋喃类药物;太赫兹时域光谱;密度泛函理论;吸收光谱

Abstract：The present article measured the absorption coefficient spectra and refractive index spectra of nitrofurantoin original drug, which is one kind of nitrofuran drugs, in the terahertz frequency range from 0.2 to 1.8 THz using terahertz time-domain spectroscopy. The results showed that there exist a number of characteristic absorption peaks of nitrofurantoin with different intensity in the range and the absorption coefficient spectra can be used to identify nitrofurantoin. The article also simulated absorption coefficient spectra of nitrofurantoin molecule within 0.2～1.8 THz using density functional theory by Gaussian software, and vibrational modes of some peaks in the experimental absorption coefficient spectra were analyzed and identified. The results show that the experimental absorption peaks at 1.25 and 1.60 THz correspond with the theoretical peaks at 1.30 and 1.67 THz, and these experimental peaks were caused by intramolecular vibrational modes of nitrofurantoin.

Key words：Nitrofurantoin;Nitrofurans drugs;Terahertz time-domain spectroscopy;Density functional theory;Absorption spectra

收稿日期: 2012-02-01 修订日期: 2012-04-16

中图分类号:

O433.5

通讯作者: 侯迪波 E-mail: houdb@zju.edu.cn

引用本文:

康旭升^1,2，侯迪波^1*，张光新¹，陈锡爱^1,3，岳飞亨¹，黄平捷¹，周泽魁¹ . 呋喃妥因的太赫兹光谱分析[J]. 光谱学与光谱分析, 2012, 32(07): 1744-1747.
KANG Xu-sheng^{1, 2}, HOU Di-bo^1*, ZHANG Guang-xin¹, CHEN Xi-ai^{1, 3}, YUE Fei-heng¹, HUANG Ping-jie¹, ZHOU Ze-kui¹. Spectral Analysis of Nitrofurantoin in the Terahertz Frequency Range. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2012, 32(07): 1744-1747.

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