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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。
The ion solvation and ion association in LiNO3 / N, N-dimethylformamide (DMF) solution were studied by means of IR and quantum chemistry calculation. The existence of cation and anion in solution and the relationship between DMF molecule Between the internal structure of their own, and (DMF) n structure optimization and thermodynamic properties of the calculation. On this basis, the mechanism that cations enter the solvation layer is that DMF molecules interact with each other to form a (n-C) n configuration, and the cations are randomly combined with (DMF) n to form a stable configuration. Molecular orbital validation and experimental results are consistent.