@article {doi:10.1021/acs.jpcc.8b07114,
	title = { Intermolecular Interactions and Vibrational Perturbations within Mixtures of 1-Ethyl-3-methylimidazolium Thiocyanate and Water},
	journal = {The Journal of Physical Chemistry C},
	year = {2018},
	abstract = {A Raman spectroscopic analysis of the room temperature ionic liquid 1-ethyl-3-methlimidazolium thiocyanate, [EMIM][SCN], has revealed that certain stretching vibrations associated with both the anion and cation shift to higher energy (or blue-shift) as water is introduced to the system (by up to 15 cm{\textendash}1\&nbsp;for a CH stretching mode associated with EMIM+\&nbsp;and up to 12 cm{\textendash}1\&nbsp;for the CS stretch of SCN{\textendash}). Density functional theory was employed to gain molecular level insight into the origins of these spectral perturbations by computing changes in the structures, energetics, and harmonic vibrational frequencies of the [EMIM][SCN] ion pair as a single explicit water molecule was added to the system. The computed harmonic vibrational frequency shifts for the low-energy structures of the ion pair and the corresponding monohydrated complex reproduce the experimentally observed trends. These results indicate that the donation of a hydrogen bond from water to the N atom of SCN{\textendash}\&nbsp;produces the blue-shifts associated with the CN and CS stretching modes. In contrast, the vibrational frequency shifts associated with CH stretches of EMIM+\&nbsp;do not appear to require a direct interaction with the water molecule.},
	doi = {10.1021/acs.jpcc.8b07114},
	url = {https://doi.org/10.1021/acs.jpcc.8b07114},
	author = {Johnson, Sarah N. and Hutchison, Charles R. and Williams, Chad M. and Hussey, Charles L. and Tschumper, Gregory S. and Hammer, Nathan I.}
}
