We evaluated (1) thermal and electrochemical stability and (2) ion-dissocia
tion ability of PF6-n(CF3)(n)(-) anions by computational method. The therma
l stability order by Delta DeltaE (anion) is PF4(CF3)(2)(-) > PF5(CF3)(-) >
PF3(CF3)(3)(-) > PF6-. The ion-dissociation ability order by Delta DeltaE
(Li salts) is LiPF3(CF3)(3) > LiPF4(CF3)(2) > LiPF5(CF3) > LiPF6. The condu
ctivity of electrolyte solution with LiPF4(CF3)(2) (3.9 mS/cm) was a little
lower than that of LiPF6 (4.4 mS/cm) in 0.1 mol/l Li salt/PC:DME electroly
te, while the oxidation potential of LiPF4(CF3)(2) in PC was higher than th
at of LiPF6. The LiPF4(CF3)(2)-cell showed better cycle characteristics tha
n LiPF6-cell. (C) 2001 Elsevier Science B.V. AU rights reserved.