盐酸莱克多巴胺的太赫兹光谱研究

Terahertz Time-Domain Spectroscopy of Ractopamine Hydrochloride

应用太赫兹时域光谱技术获取了盐酸莱克多巴胺在0.2～2.2THz波段的光谱特征,并计算获得了盐酸莱克多巴胺在室温下的折射率谱和吸收谱。采用密度泛函理论对莱克多巴胺分子的结构和振动频率进行了模拟。根据理论计算和实验光谱的对比,采用Gaussian View3.09软件对莱克多巴胺分子的THz特征吸收峰进行了分析指认。分析结果表明盐酸莱克多巴胺在THz波段的吸收峰除了来自于分子内振动外,还源自于氢键网络和分子间范德华力引起的分子间集体振动。研究证明了将太赫兹时域光谱技术用于盐酸莱克多巴胺检测和识别的可行性,为其残留检测的应用提供了新的实验方法。

The terahertz spectra of Ractopamine hydrochloride in the range of 0.2 to 2.2 THz was obtained by THz time-domain spectroscopy,and the absorption and refraction spectra of Ractopamine hydrochloride was got meanwhile.The structure and vibrational frequencies of Ractopamine molecule in the THz range were simulated by density functional theory.The difference between experimental and theoretical results was analyzed.And assisted by Gaussian View3.09,the origin of the vibrational frequencies was recognized.The results show that besides the intramolecular vibrations,THz absorption of Ractopamine hydrochloride originated from the intermolecular hydrogen bond network and Van der Waals force between molecules.This study demonstrated the feasibility of time-domain terahertz spectroscopy for the identification of Ractopamine hydrochloride and provided a new way for the detection of Ractopamine hydrochloride.