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Experimental and computational studies on the solvation of lithium tetrafluorobrate in dimethyl sulfoxide
Author(s) -
Xuan Xiaopeng,
Wang Jianji,
Zhao Yang,
Zhu Jianjun
Publication year - 2007
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.1732
Subject(s) - solvation , chemistry , solvation shell , dimethyl sulfoxide , ab initio , raman spectroscopy , computational chemistry , dissociation (chemistry) , ion , lithium (medication) , molecule , ab initio quantum chemistry methods , organic chemistry , medicine , physics , optics , endocrinology
Solvation structures of the lithium cation and tetrafluorobrate anion in dimethyl sulfoxide (DMSO) were investigated by Raman spectroscopy and a b initio calculations at various salt concentrations. The SO and CS stretching bands were used to monitor the structural change of the solvation shell. It has been shown that the solvation number of Li + , calculated by the changes in intensities of the CS asymmetric and symmetric stretching bands, is consistent with the value predicted by ab initio calculations. The wavenumber shift of the CH stretching band is suggested to be the result of the anion solvation and the dissociation of the associated DMSO molecules. Copyright © 2007 John Wiley & Sons, Ltd.