A Bloembergen-Purcell-Pound 13C NMR relaxation study of the ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate
Carper, W. Robert Wahlbeck, Phillip G. Antony, J. H. Mertens, D. Dölle, A. Wasserscheid, Peter
Carper, W. Robert
Wahlbeck, Phillip G.
Antony, J. H.
Mertens, D.
Dölle, A.
Wasserscheid, Peter
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2004-03-01
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Analytical and bioanalytical chemistry. 2004 Mar; 378(6): 1548-54.
Abstract
The molecular structure and rotational motion of the ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF6]) were studied over a wide temperature range using the Bloembergen-Purcell-Pound 13C NMR spin-lattice relaxation method and NOE factors. Examination of the spin-lattice relaxation times (T1) and the rates (R1 = 1/T1) of the 1-butyl-3-methylimidazolium cation reveals the relative motions of each carbon in the imidazolium cation. The rotational characteristics of the [BMIM] cation are supported by ab-initio molecular structures of [BMIM][PF6] using density functional theory (DFT) and Hartree-Fock (HF) methods. The ab-initio gas phase structures of [BMIM][PF6] indicate that the 1-butyl-3-methylimidazolium C2 hydrogen, the ring methyl group, and the butyl side-chain hydrogen atoms form hydrogen bonds with the hexafluorophosphate anion.
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Springer
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Analytical and bioanalytical chemistry
Anal Bioanal Chem
Anal Bioanal Chem
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1618-2642