Local coordination and conformation in polyether electrolytes: geometries of M-triglyme complexes (M = Li, Na, K, Mg and Ca) from ab-initio molecular orbital calculations

摘要

We have performed ab-initio calculations on 1:1 complexes of triglyme (triethylene glycol dimethyl ether) with different metal ions. Several stable tetradentate complexes have been found for each cation. The energy difference between the least stable and the most stable conformations ranges from 18 kJ/mole for the Na~+ complex to 9 kJ/mole for the Mg~(2+) complex. The considerable number of complexes obtained reflects the great flexibility of the oligomer chain.