Department of Applied Physics, Chalmers University of Technology, SE-412 96 Göteborg, Sweden.
Phys Chem Chem Phys. 2012 May 7;14(17):6021-5. doi: 10.1039/c2cp23836e. Epub 2012 Mar 22.
A novel anion concept of pseudo-delocalized anions, anions with distinct positive and negative charge regions, has been studied by a computer aided synthesis using DFT calculations. With the aim to find safer and better performing lithium salts for lithium battery electrolytes two factors have been evaluated: the cation-anion interaction strength via the dissociation reaction LiAn ⇌ Li(+) + An(-) and the anion oxidative stability via a vertical ionisation from anion to radical. Based on our computational results some of these anions have shown promise to perform well as lithium salts for modern lithium batteries and should be interesting synthetic targets for future research.
一种新型的阴离子概念——假离域阴离子，即具有明显正电荷和负电荷区域的阴离子，已经通过使用 DFT 计算的计算机辅助合成进行了研究。为了找到更安全、性能更好的锂盐作为锂电池电解质，我们评估了两个因素：通过离解反应 LiAn ⇌ Li(+) + An(-) 评估阳离子-阴离子相互作用强度，以及通过阴离子到自由基的垂直离子化评估阴离子的氧化稳定性。基于我们的计算结果，其中一些阴离子有望作为现代锂电池的锂盐表现良好，并且应该是未来研究中有趣的合成目标。
