TITLE

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

AUTHOR(S)
Carper, W. R.; Wahlbeck, P. G.; Antony, J. H.; Mertens, D.; Döle, A.; Wasserscheid, P.
PUB. DATE
March 2004
SOURCE
Analytical & Bioanalytical Chemistry;Mar2004, Vol. 378 Issue 6, p1548
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
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.
ACCESSION #
15124955

 

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