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Interaction between phosphomolybdic anion and imidazolium cation in polyoxometalates-based ionic liquids: a quantum
Yi Zheng1, Jun Liu, Xiaoning Yang
1State Key Laboratory of Materials-Oriented Chemical Engineering, College of Chemistry and Chemical Engineering, Nanjing University of Technology, Nanjing, 210009, China.
Journal of Molecular Modeling
|October 25, 2014
Summary
Density functional theory reveals strong interactions between phosphomolybdic anions and 1-butyl-3-methylimidazolium cations. These interactions, primarily electrostatic, explain the higher melting points of polyoxometalates-based ionic liquids.
Area of Science:
- Computational Chemistry
- Materials Science
- Ionic Liquids
Background:
- Ionic liquids (ILs) are salts with low melting points, tunable properties, and wide applications.
- Polyoxometalates (POMs) are a class of metal-oxide clusters with diverse structures and functionalities.
- Combining POMs with ILs creates novel materials with enhanced properties.
Purpose of the Study:
- To investigate the interaction between phosphomolybdic anions ([PMoO](3-)) and 1-butyl-3-methylimidazolium cations ([Bmim](+)).
- To elucidate the factors contributing to the higher melting points of POM-based ILs.
- To analyze the nature of interactions and their influence on electronic properties.
Main Methods:
- Density functional theory (DFT) calculations at the PBE-D3/TZP level.
- Characterization of stable ion pair geometries.
- Analysis using Atoms in Molecules (AIM) theory, harmonic vibrational frequency, Natural Bond Orbital (NBO), and Non-Covalent Interaction (NCI) approaches.
Main Results:
- Stable geometries of [PMoO](3-)/[Bmim](+) ion pairs were obtained.
- Multiple C-H···O hydrogen bonds were identified between the cation and anion.
- The interaction energy was significantly larger than in common ILs, primarily due to electrostatic forces.
- Charge transfer and orbital interactions were observed.
Conclusions:
- The strong electrostatic interactions and hydrogen bonding between [PMoO](3-) and [Bmim](+) are key to the high melting points of POM-based ILs.
- DFT and related methods provide detailed insights into the nature of these interactions.
- Understanding these interactions is crucial for designing novel POM-based ionic liquids with tailored electronic properties.
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