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

被引：43

作者：

Johansson, P

Gejji, SP

Tegenfeldt, J

Lindgren, J

机构：

[1] Institute of Chemistry, Uppsala University, S-75121 Uppsala

来源：

SOLID STATE IONICS | 1996年 / 86-8卷

基金：

瑞典研究理事会;

关键词：

polyether electrolytes; triglyme complex; ab-initio molecular orbital calculations;

D O I：

10.1016/0167-2738(96)00129-4

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 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 Mg2+ complex. The considerable number of complexes obtained reflects the great flexibility of the oligomer chain.

引用

页码：297 / 302

页数：6

共 11 条

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DALE J, 1980, ISRAEL J CHEM, V20, P3

[2] CONFORMATIONAL-ANALYSIS OF POLY(ETHYLENE OXIDE) OLIGOMERS - DIGLYME [J].