Imidazolium-based ionic liquids with different fatty acid anions: phase behavior, electronic structure and ionic conductivity investigation
Literature Information
Mrinmoy Biswas, Madhab Dule, Pabitra N. Samanta, Sharmistha Ghosh, Tarun K. Mandal
The thermal phase behaviors of a series of newly designed 1-alkyl-3-methylimidazolium ionic liquids (ILs) of different chain length fatty acid carboxylate anions are investigated. The length of the alkyl chain of the carboxylate anion in IL influences the phase transition temperature of their crystalline solid phase and the mesophase stability. When the palmitate anion of the IL is replaced with palmitoyl ascorbate and palmitoyl-L-tryptophanate anions, its melting temperature decreases and eventually vanishes. The influence of structural modulation of ILs on their ionic conductivities is also studied. The interaction between the 1-alkyl-3-methylimidazolium cation and the fatty acid carboxylate anion is established by using ab initio based DFT calculations. The associated energies for single ion pair formation of these ILs are computed and are successfully correlated with the experimental findings, which finally leads to the most reasonable arrangement of the IL molecules in different phases.
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Physical Chemistry Chemical Physics

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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