摘要
利用太赫兹时域光谱系统(THz-TDS)和傅里叶变换红外光谱仪(FTIR)分别研究了2,4-,2,5-,3,4-,3,5-二硝基苯甲酸的吸收谱.实验结果表明,4种同分异构体的吸收光谱在红外波段(1 400~1 800 cm-1)表现出相似性,而在太赫兹波段(0.3~2.2 THz)却存在非常明显的区别.利用密度泛函理论(DFT)对4种物质的吸收频谱进行计算,并根据计算结果对吸收光谱的相似性和差异性进行解释.太赫兹时域光谱技术为鉴别物质的同分异构体提供了一种可行的手段.
The absorption spectra of four dinitrobenzoic acid isomers were acquired over the range of 0. 3 - 2. 2 THz using a terahertz time-domain spectroscopy（ THz-TDS） system and over the range of 1 400 - 1 800 cm-1 using a Fourier transform infrared spectrometer（ FTIR）. These isomers generate very similar IR spectra but there are substantial differences in the THz region. Vibrational spectra were simulated using density functional theory and the results of these calculations explain the differences and similarities in both the THz and FTIR spectra. THz-TDS technique appears to be a powerful means of identifying isomers in the pharmaceutical and chemical industries.
出处
《红外与毫米波学报》
SCIE
EI
CAS
CSCD
北大核心
2017年第5期538-542,共5页
Journal of Infrared and Millimeter Waves
基金
Supported by the National Instrumentation Program(Grant no.2012YQ140005)
the National Natural Science Foundation of China(Grant no.61505125)
the Nature Science Foundation of Beijing(Grant no.4144069)
关键词
同分异构体
吸收谱
太赫兹时域光谱
红外光谱仪
密度泛函理论
isomers, absorption spectra, terahertz time-domain spectroscopy, infrared spectrometer, density func-tional theory
