TY - JOUR
T1 - Vibrational spectroscopic and density functional studies on ion solvation and ion association of lithium tetrafluoroborate in 4-methoxymethyl-ethylene carbonate
AU - Qiao, Hongwei
AU - Fang, Xiangpeng
AU - Luan, Helin
AU - Zhou, Zhiming
AU - Wu, Yukai
AU - Yao, Wen
AU - Wang, Xin
AU - Li, Jimei
AU - Chen, Chang
PY - 2008/2/15
Y1 - 2008/2/15
N2 - 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.
AB - 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.
KW - Density functional theory
KW - Ion solvation and association
KW - Lithium tetrafluoroborate
KW - Vibrational spectroscopy
UR - http://www.scopus.com/inward/record.url?scp=37349055099&partnerID=8YFLogxK
U2 - 10.1016/j.molliq.2007.08.002
DO - 10.1016/j.molliq.2007.08.002
M3 - Article
AN - SCOPUS:37349055099
SN - 0167-7322
VL - 138
SP - 69
EP - 75
JO - Journal of Molecular Liquids
JF - Journal of Molecular Liquids
IS - 1-3
ER -