摘要
目的研究化学药品单体甲萘醌的低频分子光谱,尤其是拉曼散射光谱的特点,建立甲萘醌的拉曼光谱定性鉴别方法,为临床用药甲萘醌的拉曼光谱检测提供基础。方法利用拉曼散射光谱技术检测单体甲萘醌,同时检测其太赫兹时域光谱、远红外吸收光谱,对这些光谱进行比较分析,对拉曼光谱峰进行指证,以确定利用拉曼散射光谱技术检测甲萘醌的可靠性。利用Gaussian 09分子模拟软件计算了甲萘醌的红外吸收谱,将其结果与实验得到的光谱进行比较分析。结果拉曼光谱可以给出甲萘醌的指纹信息,可和太赫兹时域光谱、远红外吸收光谱、红外吸收光谱相互补充佐证。结论拉曼散射光谱技术可以用于甲萘醌定性鉴别,此方法快速、简便、专属性强。
Objective To investigate the spectrums of menadione with THz time-domain spectroscopy,far infrared,and low frequency Raman spectroscopy,then to obtain the absorption and scattering spectrums in low frequency band. Methods In the range of low than 1. 8 THz,the figure of two spectrums were relatively similar in the terahertz spectroscopy and low frequency Raman spectra,which were analyzed by applying irreducible representation of group theory,infrared and Raman active were showed in the range of wave number. Results In the comparison chart of the far-infrared and Raman spectra,some differences existed the peak intensity,the location of peak were same in the 2. 0 ~ 14. 0 THz. Conclusion By Gaussian 09 soft ware,the far infrared spectrum are calculated,which conform with the experimental data.
作者
刘明琛
刘新霞
袁广锋
LIU Mingchen LIU Xinxia YUAN Guangfeng(Department of Preventive Medicine and Health Management of Hebei University, Baoding 071000, China Medical College of Hebei University, Baoding 071000, China Huiren Medical Equipment Technology Co., Ltd, Baoding 071000, China)
出处
《医学研究与教育》
CAS
2017年第4期1-6,11,共7页
Medical Research and Education
关键词
太赫兹时域光谱
远红外光谱
拉曼光谱
振动模式
密度泛函理论
GAUSSIAN
09分子模拟软件
甲萘醌定性鉴别
THz time domain spectroscopy
far infrared spectroscopy
Raman spectroscopy
vibration mode
density function theory
Gaussian 09 molecularsimulation software
qualitative identification of menadione
