FTIR and quantum chemical study of LiBr solvation in acetonitrile solutions

被引：10
|
作者：
Erkabaev, A. M. [1 ]
Yaroslavtseva, T. V. [1 ]
Popov, S. E. [2 ]
Bushkova, O. V. [1 ]
机构：
[1] Russian Acad Sci, Ural Branch, Inst High Temp Electrochem, Ekaterinburg 620990, Russia
[2] Ural Fed Univ, Ekaterinburg 620002, Russia
来源：
VIBRATIONAL SPECTROSCOPY | 2014年 / 75卷
关键词：
Lithium bromide; Acetonitrile solution; Solvated complexes; FTIR spectroscopy; Quantum chemical calculations; ION-SOLVENT INTERACTIONS; AB-INITIO; MAGNETIC-RESONANCE; LITHIUM BROMIDE; METAL-CATIONS; ALKALI-METAL; RAMAN; ASSOCIATION; CLUSTERS; ANION;
D O I：
10.1016/j.vibspec.2014.08.010
中图分类号：
O65 [分析化学];
学科分类号：
070302 ; 081704 ;
摘要：
FTIR spectroscopy and quantum chemical calculations at the RIF + MP2/6-311G** level of theory with solvation model density (SMD) corrections were used to study ion salvation and association in LiBr/acetonitrile solutions. The aim of this study was to establish the composition and geometry of the predominant ionic species solvated by acetonitrile molecules and to analyse their spectroscopic signatures. The results obtained make it possible to propose an equilibrium between Li+Br-(CH3CN)(3), Li+(CH3CN)(4), and anionic Br-(CH3CN)(n) complexes with an undetermined n value and bent coordination of the solvent molecules. The calculated wavenumbers and the geometric parameters of the solvated ionic species were found to be in excellent agreement with the experimental data. (C) 2014 Elsevier B.V. All rights reserved.
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页码：19 / 25
页数：7
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