The effects of the formation of hydrogen-bonded water networks on the room temperature ionic liquid 1-ethyl-3-methylimidazolium thiocyanate [EMIM][SCN] are studied using a combination of Raman spectroscopy and computational chemistry. Shifts in the vibrational frequencies due to the addition of water are observed in Raman spectra, particularly in the CN and CS stretching regions of SCN−. This presentation focuses on the computational characterization of the [EMIM][SCN] complex and hydrated [EMIM][SCN] with density functional theory as well as the structural, energetic and vibrational changes that occur when water is introduced to the system explicitly. Additionally, this presentation will introduce a similar system (1-ethyl-3-methylimidazolium acetate) that is currently being characterized using the same procedure by undergraduate students at Washington College.

Intermolecular interactions and vibrational perturbations in 1-ethyl-3-methylimidazolium thiocyanate/water mixtures

ACS Fall 2021

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