帕拉米韦三水合物的拉曼光谱计算与分析

Raman Spectrum Calculation and Analysis of Peramivir Trihydrate

为了提供基于拉曼光谱鉴定帕拉米韦三水合物的需要,本文通过微区拉曼光谱仪检测了帕拉米韦三水合物标准化学对照品的自然拉曼光谱,利用密度泛函方法计算了两种帕拉米韦三水合物同分异构体的理论拉曼光谱。提出了特征频率取样的拉曼光谱识别函数,并根据实验结论对理论光谱进行校正,得到了与实验匹配度较高的帕拉米韦三水合物的理论拉曼光谱。最后分析了实测光谱特征峰位的振动模式。

In order to provide the need for the identification peramivir trihydrate by Raman. In this paper,we used the micro Raman spectrometer to detect the natural Raman spectrum of the standard peramivir trihydrate, we also used density functional theory method optimized two kinds isomers molecular structure and given theoretical Raman spectrum of peramivir trihydrate. We propose a function to recognition Raman spectrum by what their feature frequency determine, through the correction, we obtain a better theoretical spectrum. Finally, the vibration mode of the characteristic peaks of the measured spectra is analyzed.