Theoretical studies on blue versus red shifts in diglyme--M(super +)--X(super -) [M=Li, Na, and K and X=Cf3SO3, PF6, and (CF3SO2)2N)]

Ab initio Hartree-Fock calculations are used to obtain the electronic structure and the frequencies of normal vibrations in the 1:1:1 solid polymer electrolytes CH3(OCH2CH2)2OCH3-M(super +)-X(super -) (M=Li, Na, and K and X=Cf3So3, PF6, and (CF3SO2)2N). These calculations predict stronger binding for the lithium ion toward the ether oxygens of diglyme in these electrolytes.