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利用红外、拉曼光谱技术和密度泛函理论研究了高浓度四氟硼酸钠 /二甲基亚砜 (DMSO)溶液中的离子溶剂化和离子缔合现象 .红外和拉曼光谱分析表明 ,Na+ 与DMSO分子间有较强的相互作用 .这种相互作用破坏了DMSO分子间的缔合 ,改变了DMSO分子的微观结构 ,使DMSO分子的谱带发生了明显的变化 .对Na+ 与DMSO分子相互作用的溶剂化构型的量子化学计算表明 ,Na+ 与DMSO分子的相互作用是通过SO基团上的氧原子进行的 ,钠离子的溶剂化数为 4.另外 ,BF-4离子的ν1 谱带的分裂表明 ,溶液中存在着直接接触离子对 ,形成的Na+ BF-4离子对具有Cs构型
The ion solvation and ion association in high concentration sodium tetrafluoroborate / dimethylsulfoxide (DMSO) solutions were investigated by IR, Raman spectroscopy and density functional theory. The IR and Raman spectra indicated that Na + And DMSO molecules have strong interaction.This interaction destroys the association between DMSO molecules, changes the microstructure of DMSO molecules, the molecular band of DMSO has undergone significant changes.For Na + and DMSO molecules mutual Quantum chemical calculations of the solvated configuration of action show that the interaction of Na + with DMSO molecules is via the oxygen atom of the SO group and the solvation number of sodium ions is 4. In addition, the ν1 band of BF-4 ions Shows that there is a direct contact ion pair in the solution and the Na + BF-4 ion pair formed has a Cs configuration