Density functional theory studies on the B-containing lithium salts

Three B-containing lithium salts, lithium bis(oxalato)borate, lithium (malonatooxalato)borate, and lithium bis(malonato)borate, are studied by density functional theory. The relationships between the structure of lithium salts and their physical chemistry characteristics are investigated. A linear correlation is observed between the highest occupied molecular orbital energy of lithium salts and their oxidation potentials. The correlation between ionic conductivity and binding energy of lithium salt is also studied. The physical chemistry characteristics of a novel lithium salt, lithium oxalyldifluoroborate, are predicted according to the rules concluded from other B-containing lithium salts.