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。
The Raman (3500-100 cm^-1), mid and far-infrared (4000-100 cm^-1) spectra of 1-ethyl-3-methylimidazolium dicyanamide ([Emim][DCA]) are measured experimental- ly. 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 vi- brational frequencies of [Emim][DCA] are given.