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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Vibrational Spectroscopic and Density Functional Studies on Ion Solvation and Association of Lithium Tetrafluorobrate in Acetonitrile
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Vibrational Spectroscopic and Density Functional Studies on Ion Solvation and Association of Lithium Tetrafluorobrate in Acetonitrile

机译：乙腈中四氟溴酸锂的离子溶解和缔合的振动光谱和密度泛函研究

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摘要

Vibrational spectroscopic studies have been carried out on solutions of LiBF4 in acetonitrile as a function of concentrations of lithium salt.Great changes in the vibrational characteristics of C=N and C-C stretches were observed as a result of solvation.The solvation numbers of Li+ determined from spectroscopic data are found to decrease from 3.2 to 1.4 with increasing concentration of the lithium salt.It is expected that the solvation number is 4 in the infinite diluted solution.Solvation structures of the lithium ion were suggested by density functional theory and the results were compared with the spectroscopic data.Changes of the v mode of BF.T with concentration of the salt were also analyzed,and the bands at 763,771,and 780 cm"1 indicate the coexisting of free ion,contact ion pairs,and dimers.The structures of ion pairs in gas phase and in acetonitrile solutions were suggested on the basis of DFT calculations.
机译：对LiBF4在乙腈中的溶液进行了振动光谱研究，考察了锂盐浓度的变化。由于溶剂化作用，观察到C = N和CC拉伸振动特性发生了很大变化.Li +的溶剂化数由发现随着锂盐浓度的增加，光谱数据从3.2降低到1.4。预期在无限稀释溶液中的溶剂化数为4.通过密度泛函理论提出了锂离子的溶剂化结构，并对结果进行了比较还分析了BF.T的v 模式随盐浓度的变化，在763,771和780 cm“ 1处的谱带表示自由离子，接触离子对和二聚体的并存。在DFT计算的基础上，提出了气相和乙腈溶液中离子对的结构。

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