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Interlocked benzenes in triangular π-architectures: anchoring groups dictate ion binding and transmission
S Chandra Shekar1, Sanjay Kumar Meena, R S Swathi
1School of Chemistry, Centre for Computation, Modelling and Simulation (CCMS), Indian Institute of Science Education and Research Thiruvananthapuram (IISER-TVM), Kerala, India. swathi@iisertvm.ac.in.
Physical Chemistry Chemical Physics : PCCP
|March 31, 2017
Summary
We explored [2.2.2]paracyclophanes (PCPs) and cyclohexaphenylene (CHP) for alkali ion binding. These triangular macrocycles show potential for selective ion transport and energy storage applications in graphenylene materials.
Area of Science:
- Supramolecular Chemistry
- Materials Science
- Computational Chemistry
Background:
- Macrocyclic compounds like crown ethers are known alkali metal ion receptors.
- Ion selectivity is typically based on macrocyclic cavity size.
- Tailoring ion transport via topological and electronic properties is less explored.
Purpose of the Study:
- Investigate [2.2.2]paracyclophanes (PCPs) and cyclohexaphenylene (CHP) as alkali ion receptors.
- Explore how topological and electronic features influence ion binding and transport.
- Assess the potential of related 2D materials for energy storage.
Main Methods:
- Electronic structure calculations were employed.
- Analysis of triangular π-architectures in 2D and 3D macrocycles.
- Comparison with existing materials like graphyne and graphdiyne.
Main Results:
- PCPs and CHP exhibit tunable topological and electronic properties for ion binding.
- Predicted potential for selective ion transmission when combined with dehydrobenzoannulenes.
- Graphenylene, an extended CHP network, shows promise for lithium-ion battery applications.
Conclusions:
- Triangular π-architectures offer a unified approach to cationic interactions.
- PCPs and CHP are promising for ion sensing, separation, and energy storage.
- Graphenylene warrants experimental investigation for energy applications.