Interactions in 1-ethyl-3-methyl imidazolium tetracyanoborate ion pair: Spectroscopic and density functional study

Journal Article · Fri Jan 25 04:00:00 EST 2013 · Journal of Molecular Structure

DOI:https://doi.org/10.1016/j.molstruc.2013.01.046· OSTI ID:1123820

Mao, James X.; Lee, Anita S.; Kitchin, John R.; Nulwala, Hunaid B.; Luebke, David R.; Damodaran, Krishnan

Density Functional Theory is used to investigate a weakly coordinating room-temperature ionic liquid, 1-ethyl-3-methyl imidazolium tetracyanoborate ([Emim]{sup +}[TCB]{sup -}). Four locally stable conformers of the ion pair were located. Atoms-in-molecules (AIM) and electron density analysis indicated the existence of several hydrogen bonds. Further investigation through the Natural Bond Orbital (NBO) and Natural Energy Decomposition Analysis (NEDA) calculations provided insight into the origin of interactions in the [Emim]{sup +}[TCB]{sup -} ion pair. Strength of molecular interactions in the ionic liquid was correlated with frequency shifts of the characteristic vibrations of the ion pair. Harmonic vibrations of the ion pair were also compared with the experimental Raman and Infrared spectra. Vibrational frequencies were assigned by visualizing displacements of atoms around their equilibrium positions and through Potential Energy Distribution (PED) analysis.

• Research Organization: National Energy Technology Lab. (NETL), Albany, OR (United States)
• Sponsoring Organization: USDOE Office of Fossil Energy (FE)
• DOE Contract Number: FE0004000
• OSTI ID: 1123820
• Report Number(s): A-UNIV-PUB--005
• Journal Information: Journal of Molecular Structure, Journal Name: Journal of Molecular Structure Journal Issue: C Vol. 1038; ISSN 0022-2860
• Publisher: Elsevier
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY