LiNO_3/N,N-二甲基甲酰胺溶液光谱性质的研究和模拟

Spectrum Research and Simulation of LiNO_3/DMF Solution

利用红外光谱和量子化学计算方法研究了LiNO3/N,N-二甲基甲酰胺(DMF)溶液中离子溶剂化和离子缔合现象,得出了阳离子和阴离子在溶液中的存在形式以及DMF分子间自身的内部结构,并对(DMF)n结构进行了优化及热力学性质计算。在此基础上,提出阳离子进入溶剂化层的机理是,DMF分子之间相互作用形成不同形式的(DMF)n构型,随着阳离子的进入随机地与(DMF)n结合形成稳定构型。分子轨道研究验证与实验结果相一致。

Interaction of ion-solvent and ion-ion in DMF solution of LiNO3 had been investigated by using both of IR spectroscopy and quantum chemistry calculation.The forms of cation and anion in solution and the structures between DMF molecules had been obtained.The thermodynamic properties of the system had been calculated through the optimization of（DMF）n structure.Based on the proposed mechanism,the conclusion was that the different structures of（DMF）n are formed from the interaction of DMF molecules and combined randomly with entering cations to make it stable.Molecular orbital study was agreed with the experimental verification also.