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

摘要

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. (C) 2007 Elsevier B.V. All rights reserved.