Vibrational spectroscopic and density functional theory studies on ion solvation and ion association of lithium tetrafluoroborate in N

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• 作者：Hongwei Qiao ; Helin Luan ; Zhiming Zhou ; Lixue Bi ; Wen Yao ; Jimei Li ; Chang Chen
• 关键词：Vibrational spectroscopy ; Ion solvation and association ; Lithium tetrafluoroborate ; Density functional theory
• 刊名：Journal of Molecular Structure
• 出版年：2008
• 出版时间：14 August 2008
• 年：2008
• 卷：885
• 期：1-3
• 页码：89-96
• 全文大小：300 K

文摘

Solvation and association interactions in solutions of LiBF₄/DMCC (DMCC for N,N-dimethylcarbamoyl chloride) and LiBF₄/DMCC–DME (DME for 1,2-dimethoxyethane) have been studied as a function of concentration of lithium tetrafluoroborate by infrared and Raman spectroscopy. Strong interactions between Li⁺ and solvent molecules or BF₄⁻ anions are observed. The apparent solvation numbers of Li⁺ in LiBF₄/DMCC solutions were deduced. Band-fitting to the B–F stretching band of BF₄⁻ anion permits detailed assess of the ion pairing. Based on the calculations of density function theory, optimal structures of Li⁺(DMCC)_n (n = 1–3) were suggested. It is found that the lithium ion was preferentially solvated by DME in DMCC–DME binary solvents. This finding is supported by quantum chemistry calculations.