Structure and dynamics of room temperature ionic liquids with bromide anion: results from 81Br NMR spectroscopy

Magnetic Resonance in Chemistry : MRC
Takatsugu EndoSabyasachi Sen

Abstract

We report the results of a comprehensive (81)Br NMR spectroscopic study of the structure and dynamics of two room temperature ionic liquids (RTILs), 1-butyl-3-methylimidazolium bromide ([C(4)mim]Br) and 1-butyl-2,3-dimethylimidazolium bromide ([C(4)C(1)mim]Br), in both liquid and crystalline states. NMR parameters in the gas phase are also simulated for stable ion pairs using quantum chemical calculations. The combination of (81)Br spin-lattice and spin-spin relaxation measurements in the motionally narrowed region of the stable liquid state provides information on the correlation time of the translational motion of the cation. (81) Br quadrupolar coupling constants (C(Q)) of the two RTILs were estimated to be 6.22 and 6.52 MHz in the crystalline state which were reduced by nearly 50% in the liquid state, although in the gas phase, the values are higher and span the range of 7-53 MHz depending on ion pair structure. The C(Q) can be correlated with the distance between the cation-anion pairs in all the three states. The (81)Br C(Q) values of the bromide anion in the liquid state indicate the presence of some structural order in these RTILs, the degree of which decreases with increasing temperature. On the other hand, the ionicit...Continue Reading

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Citations

May 10, 2017·The Journal of Physical Chemistry. B·Amin Ordikhani SeyedlarCarlos Mattea
Mar 5, 2020·Progress in Nuclear Magnetic Resonance Spectroscopy·Sabyasachi Sen
Feb 20, 2019·The Journal of Physical Chemistry. B·Sergei S BystrovVladimir I Chizhik

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