Instituto de Síntesis Orgánica and Departamento de Química Orgánica, Universidad de Alicante, San Vicente del Raspeig, Alicante, Spain.
J Phys Chem B. 2011 Dec 15;115(49):14610-6. doi: 10.1021/jp2074573. Epub 2011 Nov 16.
The lithium ion is an important type of electrolyte that has technological applications in the manufacture of lithium ion cells; therefore, a better understanding of the nature of its solutions is desirable. When associated to the radical anion of biphenyl in an organic solvent, it forms conducting solutions comparable to strong electrolytes such as lithium perchlorate. We have studied the lithium biphenyl solution in dimethoxyethane using DFT calculations. The nature of these ionic solutions is described in terms of a dynamic equilibrium between different types of ionic associations, the composition of which depends on the solvent and the temperature. The X-ray structure of [Li(+)·4C(5)H(10)O][C(12)H(10)(•-)], a solvent-separated ion pair of lithium biphenyl complexed with tetrahydropyran, is reported. Its main structural characteristics coincide with the calculated one, which we think is the dominant species at room temperature, in agreement with the available physicochemical data.
锂离子是一种重要的电解质类型，在锂离子电池的制造中有技术应用；因此，更好地了解其溶液的性质是可取的。当它与联苯的自由基阴离子在有机溶剂中结合时，它会形成与高氯酸锂等强电解质相当的导电溶液。我们使用 DFT 计算研究了二甲氧基乙烷中的锂离子联苯溶液。这些离子溶液的性质可以用不同类型的离子缔合之间的动态平衡来描述，其组成取决于溶剂和温度。报告了锂离子联苯与四氢吡喃络合的溶剂分离离子对[Li(+)·4C(5)H(10)O][C(12)H(10)(•-)]的 X 射线结构。其主要结构特征与计算结果一致，我们认为这是室温下的主要物种，与可用的物理化学数据一致。
