A quantum-chemical study of Li+•••C=O interactions in polyester-based polymer electrolytes

被引：12

作者：

Eilmes, Andrzej ^{[1
]}

机构：

[1] Jagiellonian Univ, Dept Computat Methods Chem, PL-30060 Krakow, Poland

来源：

SOLID STATE IONICS | 2008年 / 179卷 / 13-14期

关键词：

quantum-chemical calculations; polyester polymer electrolyte; ion complexation;

D O I：

10.1016/j.ssi.2008.03.039

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 [物理化学]; 081704 [应用化学];

摘要：

Quantum-chemical calculations on model ester molecules have been performed to study the interactions of carbonyl groups with lithium cation. The preferred conformations of the complexes and their stabilization energies have been determined. The largest complexation energy has been obtained for Li+ binding to four carbonyl groups. The vibrational frequency calculations have been used to predict the changes in the IR spectrum of polyester upon Li+ complexation. For the most stable complex the red-shift of about -29 to -24 cm(-1) in the frequency of the C = O stretching mode has been calculated. in a good agreement with the experimental value

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收藏

页码：458 / 464

页数：7

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