【摘要】 本文以中、远红外光谱(4000~100cm-1)、拉曼光谱(3500~100cm-1)与密度泛函理论计算相结合的方法,研究了1-乙基-3-甲基咪唑二氰胺盐的稳定结构与振动频率。在实验测定样品红外与拉曼光谱的基础上,对该分子的振动频率进行了详细归属。更多还原

【Abstract】 The Raman(3500~100cm-1),mid and far-infrared(4000~100cm-1)spectra of 1-ethyl-3-methylimidazolium dicyanamide([Emim][DCA])are measured experimentally.The structure and theoretical vibrational spectra of[Emim][DCA]are calculated through the Density Functional Theory(DFT),and the low energy conformer is obtained and discussed.Combined with the experimental frequencies,detailed assignment of the vibrational frequencies of[Emim][DCA]are given.更多还原