title: [Ion solvation and ion association in high-concentration of NaBF4/DMF solutions].
abstract: 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.
authors.affiliation: Department of Chemistry, Henan Normal University, Xinxiang, China.
authors.forename: Xiao-peng
authors.initials: XP
authors.lastname: Xuan
authors.forename: Jun-ming
authors.initials: JM
authors.lastname: Tang
authors.forename: Jian-ji
authors.initials: JJ
authors.lastname: Wang
authors.forename: Han-qing
authors.initials: HQ
authors.lastname: Wang
mesh_terms: D000465:Algorithms; D001881:Borates; D001888:Boric Acids / Q000737:chemistry*; D004126:Dimethylformamide / Q000737:chemistry*; D007477:Ions; D008958:Models, Molecular; D015394:Molecular Structure; D011789:Quantum Theory; D017670:Sodium Compounds / Q000737:chemistry*; D012995:Solubility; D012996:Solutions / Q000737:chemistry*; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D001881:Borates; D001888:Boric Acids; D007477:Ions; D017670:Sodium Compounds; D012996:Solutions; D004126:Dimethylformamide; C098759:fluoroboric acid