阿司匹林结构和光谱研究

The structural and spectral studies of aspirin

利用密度泛函理论(DFT)对阿司匹林的红外光谱和拉曼光谱进行理论计算,得到其理论值,通过与文献比较分析了其各个振动模式,为将来研究阿司匹林的核磁共振、红外光谱、拉曼光谱等做了基础性的研究工作.

In this thesis,the method of density functional theory is used to study Infrared spectra and Raman spectra of aspirin.The complicated vibration mode were explained in the way of refering the theoretical result and other papers.These works were done for the future research of the NMR,Raman spectra and Infrared spectra of aspirin molecular.