A Bloembergen-Purcell-Pound 13C NMR relaxation study of the ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate

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Authors
Carper, W. Robert
Wahlbeck, Phillip G.
Antony, J. H.
Mertens, D.
Dölle, A.
Wasserscheid, Peter
Advisors
Issue Date
2004-03-01
Type
Article
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Research Projects
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Citation
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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Full text of this article is not available in SOAR.
Publisher
Springer
Journal
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Series
Analytical and bioanalytical chemistry
Anal Bioanal Chem
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DOI
ISSN
1618-2642
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