Raman spectroscopic and DFT studies on solutions of NaBF 4  in  N , N ‐dimethylformamide | Zendy

Xuan Xiaopeng | Zendy; Zhang Hucheng | Zendy; Wang Jianji | Zendy; Wang Hanqing | Zendy

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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.

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