Interaction between ionic liquid cation and water: Infrared predissociation study of [bmim]+·(H2O)n clusters

Voss, Jonathan M.; Marsh, Brett M.; Zhou, Jia; Garand, Etienne

doi:10.1039/c6cp02730j

Title: Interaction between ionic liquid cation and water: Infrared predissociation study of [bmim]⁺·(H₂O)_n clusters

Journal Article · Wed Jun 29 00:00:00 EDT 2016 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/c6cp02730j· OSTI ID:1358403

Voss, Jonathan M. ^[1]; Marsh, Brett M. ^[1]; Zhou, Jia ^[1]; Garand, Etienne ^[1]

Univ. of Wisconsin, Madison, WI (United States)

The infrared predissociation spectra of [bmim]⁺·(H₂O)_n, n = 1–8, in the 2800–3800 cm^–1 region are presented and analyzed with the help of electronic structure calculations. The results show that the water molecules solvate [bmim]+ by predominately interacting with the imidazolium C2–H moiety for the small n = 1 and 2 clusters. This is characterized by a redshifted and relatively intense C2–H stretch. For n ≥ 4 clusters, hydrogen-bond interactions between the water molecules drive the formation of ring isomers which interact on top of the imidazolium ring without any direct interaction with the C2–H. The water arrangement in [bmim]+·(H₂O)_n is similar to the low energy isomers of neutral water clusters up to the n = 6 cluster. This is not the case for the n = 8 cluster, which has the imidazolium ring disrupting the otherwise preferred cubic water structure. Here, the evolution of the solvation network around [bmim]+ illustrates the competing [bmim]+–water and water–water interactions.

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Research Organization:: Univ. of Wisconsin, Madison, WI (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0010326

OSTI ID:: 1358403

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 18, Issue 28; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 36 works

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Title: Interaction between ionic liquid cation and water: Infrared predissociation study of [bmim]⁺·(H₂O)_n clusters