Vibrational spectroscopic and density functional studies on ion solvation and ion association of lithium tetrafluoroborate in 4-methoxymethyl-ethylene carbonate

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• 作者：Hongwei Qiao ; Xiangpeng Fang ; Helin Luan ; Zhiming Zhou ; Yukai Wu ; Wen Yao ; Xin Wang ; Jimei Li ; Chang Chen
• 关键词：Vibrational spectroscopy ; Ion solvation and association ; Lithium tetrafluoroborate ; Density functional theory
• 刊名：Journal of Molecular Liquids
• 出版年：2008
• 出版时间：15 February 2008
• 年：2008
• 卷：138
• 期：1-3
• 页码：69-75
• 全文大小：552 K

文摘

Solvation and association interactions in solutions of LiBF₄/4-methoxymethyl-ethylene carbonate (MEC) have been studied as a function of concentration of lithium tetrafluoroborate by infrared and Raman spectroscopy. Strong interaction between Li⁺ and solvent molecules are observed. Based on the calculations of density function theory, structures of MEC molecule and solvation clusters of Li⁺ with the lowest Zero point corrected energy were suggested.