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

Authors
JOHANSSON P GEJJI SP TEGENFELDT J LINDGREN J
Citation
P. Johansson et al., 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, Solid state ionics, 86-8, 1996, pp. 297-302
Citations number
11
Categorie Soggetti
Physics, Condensed Matter","Chemistry Physical
Journal title
Solid state ionics → ACNP
ISSN journal
01672738
Volume
86-8
Year of publication
1996
Part
1
Pages
297 - 302
Database
ISI
SICI code
0167-2738(1996)86-8:<297:LCACIP>2.0.ZU;2-X
Abstract
We have performed ab-initio calculations on 1:1 complexes of triglyme (triethylene glycol dimethyl ether) with different meter ions. Several stable tetradentate complexes have been found for each cation. The en ergy difference between the least stable and the most stable conformat ions ranges from 18 kJ/mole for the Na+ complex to 9 kJ/mole for the M g2+ complex. The considerable number of complexes obtained reflects th e great flexibility of the oligomer chain.