Structure of cyano-anion ionic liquids: X-ray scattering and simulations

Dhungana, Kamal B.; Faria, Luiz F.  O.; Wu, Boning; Liang, Min; Ribeiro, Mauro C.  C.; Margulis, Claudio J.; Castner, Edward W.

doi:10.1063/1.4955186

Title: Structure of cyano-anion ionic liquids: X-ray scattering and simulations

Journal Article · 13 July 2016 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.4955186 · OSTI ID:1467832

Dhungana, Kamal B. ^[1];

^[2];

^[3]; Liang, Min ^[3]; Ribeiro, Mauro C. C. ^[2]; Margulis, Claudio J. ^[1]; Castner, Edward W. ^[3]

Univ. of Iowa, Iowa City, IA (United States). Dept. of Chemistry
Univ. of Sao Paulo (Brazil). Inst. of Chemistry and Lab. of Theoretical Molecular Spectroscopy
Rutgers Univ., Piscataway, NJ (United States). Dept. of Chemistry and Chemical Biology

Ionic liquids with cyano anions have long been used because of their unique combination of low-melting temperatures, reduced viscosities, and increased conductivities. Recently we showed that cyano anions in ionic liquids are particularly interesting for their potential use as electron donors to excited state photo-acceptors [B. Wu et al., J. Phys. Chem. B 119, 14790–14799 (2015)]. Here we report on bulk structural and quantum mechanical results for a series of ionic liquids based on the 1-ethyl-3-methylimidazolium cation, paired with the following five cyano anions: SeCN^-, SCN^-, N(CN)_{$$-\atop{2}$$}, C(CN)_{$$-\atop{3}$$}, and B(CN)_{$$-\atop{4}$$}. By combining molecular dynamics simulations, high-energy X-ray scattering measurements, and periodic boundary condition DFT calculations, we are able to obtain a comprehensive description of the liquid landscape as well as the nature of the HOMO-LUMO states for these ionic liquids in the condensed phase. Features in the structure functions for these ionic liquids are somewhat different than the commonly observed adjacency, charge-charge, and polarity peaks, especially for the bulkiest B(CN)_{$$-\atop{4}$$} anion. While the other four cyano-anion ionic liquids present an anionic HOMO, the one for Im_{$$+\atop{2,1}$$}/B(CN)_{$$-\atop{4}$$} is cationic.

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Research Organization:: Rutgers Univ., Piscataway, NJ (United States); Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division; São Paulo Research Foundation (FAPESP); National Council for Scientific and Technological Development (CNPq)

Contributing Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Grant/Contract Number:: SC0001780; SC0008644; AC02-06CH11357

OSTI ID:: 1467832

Alternate ID(s):: OSTI ID: 1262102

Journal Information:: Journal of Chemical Physics, Vol. 145, Issue 2; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Two-dimensional detector software: From real detector to idealised image or two-theta scan Hammersley, A. P.; Svensson, S. O.; Hanfland, M. High Pressure Research, Vol. 14, Issue 4-6, p. 235-248 https://doi.org/10.1080/08957959608201408	journal	January 1996

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Cyanoborates: Cyanoborates Ignat'ev, Nikolai V.; Finze, Maik European Journal of Inorganic Chemistry, Vol. 2019, Issue 31 https://doi.org/10.1002/ejic.201900403	journal	July 2019
Is it possible to control kinetic rates of radical polymerisation in ionic liquids? Low, Kaycee; Wylie, Luke; Scarborough, David L. A. Chemical Communications, Vol. 54, Issue 80 https://doi.org/10.1039/c8cc02012d	journal	January 2018
Understanding the charging dynamics of an ionic liquid electric double layer capacitor via molecular dynamics simulations Noh, Chanwoo; Jung, YounJoon Physical Chemistry Chemical Physics, Vol. 21, Issue 13 https://doi.org/10.1039/c8cp07200k	journal	January 2019
Electron spectroscopy of ionic liquids: experimental identification of atomic orbital contributions to valence electronic structure Fogarty, Richard M.; Palgrave, Robert G.; Bourne, Richard A. Physical Chemistry Chemical Physics, Vol. 21, Issue 35 https://doi.org/10.1039/c9cp02200g	journal	January 2019
Valence electronic structure of [EMIM][B(CN) ₄ ]: ion-pair vs. bulk description Kuusik, I.; Berholts, M.; Kruusma, J. RSC Advances, Vol. 9, Issue 57 https://doi.org/10.1039/c9ra06762k	journal	January 2019
Structure of ionic liquids with cationic silicon-substitutions Wu, Boning; Shirota, Hideaki; Lall-Ramnarine, Sharon The Journal of Chemical Physics, Vol. 145, Issue 11 https://doi.org/10.1063/1.4962257	journal	September 2016
Microstructures and dynamics of tetraalkylphosphonium chloride ionic liquids Wang, Yong-Lei; Li, Bin; Sarman, Sten The Journal of Chemical Physics, Vol. 147, Issue 22 https://doi.org/10.1063/1.4995003	journal	December 2017
Structural analysis of zwitterionic liquids vs. homologous ionic liquids Wu, Boning; Kuroda, Kosuke; Takahashi, Kenji The Journal of Chemical Physics, Vol. 148, Issue 19 https://doi.org/10.1063/1.5010983	journal	January 2018
Structural analysis of ionic liquids with symmetric and asymmetric fluorinated anions Zhao, Man; Wu, Boning; Lall-Ramnarine, Sharon I. The Journal of Chemical Physics, Vol. 151, Issue 7 https://doi.org/10.1063/1.5111643	journal	August 2019
Evaluation of nano- and mesoscale structural features in composite materials through hierarchical decomposition of the radial distribution function García-Negrón, Valerie; Oyedele, Akinola D.; Ponce, Eduardo Journal of Applied Crystallography, Vol. 51, Issue 1 https://doi.org/10.1107/s1600576717016843	journal	February 2018
Microstructures and Dynamics of Tetraalkylphosphonium Chloride Ionic Liquids Wang, Yong-Lei; Li, Bin; Sarman, Sten arXiv https://doi.org/10.48550/arxiv.1709.00818	text	January 2017
Relationship between the Relaxation of Ionic Liquid Structural Motifs and That of the Shear Viscosity Amith, Weththasinghage D.; Araque, Juan C.; Margulis, Claudio J. The Journal of Physical Chemistry B, Vol. 125, Issue 23 https://doi.org/10.1021/acs.jpcb.1c03105	journal	June 2021

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