Noncovalent interactions underlying binary mixtures of amino acid based ionic liquids: insights from theory

Literature Information

Publication Date 2017-10-17
DOI 10.1039/C7CP04323F
Impact Factor 3.676
Authors

Soniya S. Rao, Libero J. Bartolotti, Shridhar P. Gejji


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Abstract

Mixtures of ionic liquids formed by blending a common 1-methyl-3-butylimidazolium [Bmim] cation with the dicarboxylic amino acid anions viz., aspartic acid [Asp], asparagine [Asn], glutamic acid [Glu], and glutamine [Gln], have been investigated by employing dispersion corrected density functional theory. Binary mixtures of [Bmim]2[Asp][Asn] and [Bmim]2[Glu][Gln] ionic liquids emerge with distinct structural patterns. Competition between the constituting anions towards cationic binding sites in acidic and basic (polar) amino acid binary mixtures engenders diverse noncovalent interactions, viz., C–H⋯O hydrogen bonding, π–π stacking, and lp⋯π and CH⋯π interactions, which impart local liquid structure to these systems governing the structural and physicochemical properties of such double salt ionic liquids (DSILs). The DSIL conformers reveal distinct structural features arising from the middle, normal and front arrangements of anions combined with parallel, antiparallel, rotated or displaced orientations of the cations. The inclusion of dispersion corrections through the D3 method affects their binding energies significantly bringing forth alteration in their energy rank order. Molecular insights accompanying the ion aggregates provide directives for the use of DSILs with improved performance in tribological applications.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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