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FTIR and quantum chemical study of LiBr solvation in acetonitrile solutions
Institution:1. Institute of High-Temperature Electrochemistry, Ural Branch of Russian Academy of Sciences, Sofii Kovalevskoi St. 22, 620990 Ekaterinburg, Russia;2. Ural Federal University, Mira St. 19, 620002 Ekaterinburg, Russia;1. School of Environmental Engineering, Yellow River Conservancy Technical Institute, Kaifeng, 475004, PR China;2. College of Chemistry & Chemical Engineering, YangZhou University, YangZhou, Jiangsu 225002, PR China;3. Department of Chemistry, Jouybar Branch, Islamic Azad University, Jouybar, Iran;4. Pharmaceutical Analysis Research Center and Faculty of Pharmacy, Tabriz University of Medical Sciences, Tabriz 51664, Iran;5. Faculty of Pharmacy, Near East University, PO BOX: 99138 Nicosia, North Cyprus, Mersin 10, Turkey;6. Department of Chemistry, University of North Texas, Denton, TX 76203-5070, USA;1. Department of Applied Physics, Faculty of Technology & Engineering, The M. S. University of Baroda, Vadodara, Gujarat, India;2. Department of Physics, School of Sciences, Gujarat University, Ahmedabad, Gujarat, India
Abstract:FTIR spectroscopy and quantum chemical calculations at the RTF + MP2/6-311G** level of theory with solvation model density (SMD) corrections were used to study ion solvation 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.
Keywords:Lithium bromide  Acetonitrile solution  Solvated complexes  FTIR spectroscopy  Quantum chemical calculations
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