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

Abstract

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.

Authors:
; ; ; ; ;
Publication Date:
Research Org.:
National Energy Technology Lab. (NETL), Albany, OR (United States)
Sponsoring Org.:
USDOE Office of Fossil Energy (FE)
OSTI Identifier:
1123820
Report Number(s):
A-UNIV-PUB-005
Journal ID: ISSN 0022-2860
DOE Contract Number:  
FE0004000
Resource Type:
Journal Article
Journal Name:
Journal of Molecular Structure
Additional Journal Information:
Journal Volume: 1038; Journal Issue: C; Journal ID: ISSN 0022-2860
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Mao, James X., Lee, Anita S., Kitchin, John R., Nulwala, Hunaid B., Luebke, David R., and Damodaran, Krishnan. Interactions in 1-ethyl-3-methyl imidazolium tetracyanoborate ion pair: Spectroscopic and density functional study. United States: N. p., 2013. Web. doi:10.1016/j.molstruc.2013.01.046.
Mao, James X., Lee, Anita S., Kitchin, John R., Nulwala, Hunaid B., Luebke, David R., & Damodaran, Krishnan. Interactions in 1-ethyl-3-methyl imidazolium tetracyanoborate ion pair: Spectroscopic and density functional study. United States. https://doi.org/10.1016/j.molstruc.2013.01.046
Mao, James X., Lee, Anita S., Kitchin, John R., Nulwala, Hunaid B., Luebke, David R., and Damodaran, Krishnan. 2013. "Interactions in 1-ethyl-3-methyl imidazolium tetracyanoborate ion pair: Spectroscopic and density functional study". United States. https://doi.org/10.1016/j.molstruc.2013.01.046. https://www.osti.gov/servlets/purl/1123820.
@article{osti_1123820,
title = {Interactions in 1-ethyl-3-methyl imidazolium tetracyanoborate ion pair: Spectroscopic and density functional study},
author = {Mao, James X. and Lee, Anita S. and Kitchin, John R. and Nulwala, Hunaid B. and Luebke, David R. and Damodaran, Krishnan},
abstractNote = {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.},
doi = {10.1016/j.molstruc.2013.01.046},
url = {https://www.osti.gov/biblio/1123820}, journal = {Journal of Molecular Structure},
issn = {0022-2860},
number = C,
volume = 1038,
place = {United States},
year = {Fri Jan 25 00:00:00 EST 2013},
month = {Fri Jan 25 00:00:00 EST 2013}
}