Xuan Xiao-peng, Tang Jun-ming, Wang Jian-ji, Wang Han-qing
Department of Chemistry, Henan Normal University, Xinxiang, China.
Guang Pu Xue Yu Guang Pu Fen Xi. 2005 Apr;25(4):548-52.
Ion solvation and ion association in solutions of NaBF4/DMF were studied by infrared and Raman spectroscopy and ab initio quantum chemistry. It was found that the sodium cation interacts on oxygen atom of C=O group in DMF molecules. The solvation number of Na+, four, was obtained according to the change analysis of CH3 rocking band. The splitting of the nu1 mode of BF4(-) anion indicates the presence of contact ion pairs. Ionic association degree increases with increasing molality of the salt. The solvated structure of Na+ and the geometry of Li+ BF4(-) ion pair were also suggested based on the ab initio calculations.
通过红外光谱、拉曼光谱和从头算量子化学方法研究了NaBF4/DMF溶液中的离子溶剂化和离子缔合。研究发现，钠离子与DMF分子中C=O基团的氧原子相互作用。根据CH3摇摆带的变化分析，得出Na+的溶剂化数为4。BF4(-)阴离子的ν1模式分裂表明存在接触离子对。离子缔合度随盐的质量摩尔浓度增加而增大。基于从头算计算，还提出了Na+的溶剂化结构和Li+ BF4(-)离子对的几何结构。
