Competitive pi interactions and hydrogen bonding within imidazolium ionic liquids

Literature Information

Publication Date 2014-01-09
DOI 10.1039/C3CP54672A
Impact Factor 3.676
Authors

Richard P. Matthews, Tom Welton, Patricia A. Hunt


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Abstract

In this paper we have explored the structural and energetic landscape of potential π+–π+ stacked motifs, hydrogen-bonding arrangements and anion–π+ interactions for gas-phase ion pair (IP) conformers and IP-dimers of 1,3-dimethylimidazolium chloride, [C1C1im]Cl. We classify cation–cation ring stacking as an electron deficient π+–π+ interaction, and a competitive anion on-top IP motif as an anion–donor π+–acceptor interaction. 21 stable IP-dimers have been obtained within an energy range of 0–126 kJ mol−1. The structures have been found to exhibit a complex interplay of structural features. We have found that low energy IP-dimers are not necessarily formed from the lowest energy IP conformers. The sampled range of IP-dimers exhibits new structural forms that cannot be recovered by examining the ion-pairs alone, moreover the IP-dimers are recovering additional key features of the local liquid structure. Including dispersion is shown to impact both the relative energy ordering and the geometry of the IPs and IP-dimers, however the impact is found to be subtle and dependent on the underlying functional.

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Back cover

Cover

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Contents list

Front/Back Matter

DOI: 10.1039/C8OB90138D

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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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