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Raman spectroscopic and DFT studies on solutions of NaBF 4 in N , N ‐dimethylformamide
Author(s) -
Xuan Xiaopeng,
Zhang Hucheng,
Wang Jianji,
Wang Hanqing
Publication year - 2003
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.1026
Subject(s) - raman spectroscopy , chemistry , dimethylformamide , density functional theory , solvation , ion , solvent , analytical chemistry (journal) , crystallography , computational chemistry , organic chemistry , physics , optics
Solutions of sodium tetrafluorobrate (NaBF 4 ) in N , N ‐dimethylformamide were investigated by Fourier transform Raman spectroscopy up to 4.30 mol kg −1 salt concentration. The new band in the N—CO deformation region arising from the bound solvent was examined in detail and a mean solvation number of 3.3 was obtained. The changes in the ν 1 band of the BF 4 − anion indicate the presence of the contact ion pair Na + BF 4 − . The geometry of the contact ion pair is suggested from density functional theory calculations. Copyright © 2003 John Wiley & Sons, Ltd.