NDLI: Vibrational spectra of imidazolium tetrafluoroborate ionic liquids

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Vibrational spectra of imidazolium tetrafluoroborate ionic liquids

Content Provider	Semantic Scholar
Author	Heimer, Norman E. Sesto, Rico E. Del Meng, Zhizhong Wilkes, John S. Carper, William R.
Copyright Year	2006
Abstract	The Raman and infrared spectra of a series of 1-alkyl-3-methylimidazolium tetrafluoroborate ionic liquids ([C2-4MIM][BF4]) are reported and analyzed using Density Functional Theory (DFT) and RHF methods at the 6-311+G(2d,p) computational level. The B3LYP (DFT) and RHF calculations reproduce the vibrational spectra of 1-ethyl-3-methyl imidazolium tetrafluoroborate [EMIM][BF4], 1-propyl-3-methyl imidazolium tetrafluoroborate [PMIM][BF4] and 1-butyl-3-methyl imidazolium tetrafluoroborate [BMIM][BF4] using correction factors of 0.963–0.967 (DFT) and 0.913–0.916 (RHF) with correlation coefficients R of 0.999 using the fully optimized structures. Theoretical (DFT) alkyl side chain conformational changes in the 1-alkyl-3-methyl tetrafluoroborate ionic liquids have only a limited effect on the theoretical gas phase vibrations. The gas phase molecular structures of the [C2–4MIM][BF4] ion pairs suggest hydrogen bonding interactions between the fluorine atoms of the BF4 anion and the C2 hydrogen on the imidazolium ring. Additional interactions are observed between [BF4] and H atoms on the adjacent alkyl side chains in all polymorphic structures. D 2005 Elsevier B.V. All rights reserved.
File Format	PDF HTM / HTML
Alternate Webpage(s)	http://cactus.dixie.edu/delsesto/delsesto/Publications_files/2006%20JMolecularLiquids%20PMImBF4Vibrational.pdf
Language	English
Access Restriction	Open
Subject Keyword	Anions Coefficient Density functional theory Fluorine Hybrid functional Hydrogen Bonding Interaction Ionic Liquids Ions Liquid substance Molecular Structure Pyschological Bonding Raman scattering Vibration - physical agent alkyl imidazolium tetrafluoroborate
Content Type	Text
Resource Type	Article

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