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Spectroscopic and computational analysis of the molecular interactions in the ionic liquid [Emim]+[FAP]−

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Abstract

A weakly coordinating room-temperature ionic liquid, 1-ethyl-3-methyl imidazolium tris(pentafluoroethyl)- trifluorophosphate ([Emim]+[FAP]−), is investigated by DFT method at B3LYP/6-31+G(d, p) level. Four locally stable conformers of the ion pair were located. Atoms-in-molecules (AIM) and electron density analysis indicated the existence of hydrogen bonds. Further investigation through Natural Bond Orbital (NBO) analysis provided insight into the origin for weaker ion pair interactions. Harmonic vibrations of the ion pair were calculated and compared with the experimental Raman and infrared spectra. Assignments and frequency shifts are discussed in light of the inter-ionic interactions.

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Acknowledgments

This technical effort was performed in support of the National Energy Technology Laboratorys ongoing research in CO2 Capture under the RES contract DE-FE0004000.

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Authors and Affiliations

  1. Department of Chemistry, University of Pittsburgh, 15260, Pittsburgh, Pennsylvania

    James X. Mao & Krishnan Damodaran

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  1. James X. Mao
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  2. Krishnan Damodaran
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Correspondence to Krishnan Damodaran.

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Mao, J.X., Damodaran, K. Spectroscopic and computational analysis of the molecular interactions in the ionic liquid [Emim]+[FAP]− . Ionics 21, 1605–1613 (2015). https://doi.org/10.1007/s11581-014-1341-7

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  • DOI: https://doi.org/10.1007/s11581-014-1341-7

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