呋喃妥因的太赫兹光谱分析

Spectral Analysis of Nitrofurantoin in the Terahertz Frequency Range

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0.2～1.8THz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0.2～1.8THz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1.60THz处的吸收峰与理论谱中1.30和1.67THz处吸收峰一致,是由呋喃妥因分子内的振动模式引起的。

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 in- tensity in the range and the absorption coefficient spectra can be used to identify nitrofurantoin. The article also simulated ab- sorption coefficient spectra of nitrofurantoin molecule within 0. 2 - 1.8 THz using density functional theory by Gaussian soft- ware, 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.