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

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

doi:10.1063/1.4955186

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

Journal article

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

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

The Journal of chemical physics, Vol.145(2), pp.024503-024503

07/14/2016

DOI: 10.1063/1.4955186

PMID: 27421416

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Abstract

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 have shown 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)2 (-), C(CN)3 (-), and B(CN)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)4 (-) anion. While the other four cyano-anion ionic liquids present an anionic HOMO, the one for Im2,1 (+)/B(CN)4 (-) is cationic.

Details

Title: Subtitle: Structure of cyano-anion ionic liquids: X-ray scattering and simulations
Creators: Kamal B Dhungana - Department of Chemistry, University of Iowa, Iowa City, Iowa 52242, USA
Luiz F O Faria - Laboratório de Espectroscopia Molecular, Instituto de Química, Universidade de São Paulo, CP 26077, CEP 05513-970 São Paulo, SP, Brazil
Boning Wu - Department of Chemistry and Chemical Biology, Rutgers, The State University of New Jersey, Piscataway, New Jersey 08854, USA
Min Liang - Department of Chemistry and Chemical Biology, Rutgers, The State University of New Jersey, Piscataway, New Jersey 08854, USA
Mauro C C Ribeiro - Laboratório de Espectroscopia Molecular, Instituto de Química, Universidade de São Paulo, CP 26077, CEP 05513-970 São Paulo, SP, Brazil
Claudio J Margulis - Department of Chemistry, University of Iowa, Iowa City, Iowa 52242, USA
Edward W Castner Jr - Department of Chemistry and Chemical Biology, Rutgers, The State University of New Jersey, Piscataway, New Jersey 08854, USA
Resource Type: Journal article
Publication Details: The Journal of chemical physics, Vol.145(2), pp.024503-024503
DOI: 10.1063/1.4955186
PMID: 27421416
NLM abbreviation: J Chem Phys
ISSN: 0021-9606
eISSN: 1089-7690
Publisher: AIP Publishing; United States
Grant note: DOI: 10.13039/501100001807, name: Fundação de Amparo à Pesquisa do Estado de São Paulo; DOI: 10.13039/100000015, name: U.S. Department of Energy, award: DE-SC0001780, DE-SC0008644; DOI: 10.13039/501100003593, name: Conselho Nacional de Desenvolvimento Científico e Tecnológico
Language: English
Date published: 07/14/2016
Academic Unit: Chemistry
Record Identifier: 9983985850202771

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