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Structure-Property Relationships in Zwitterionic Pyridinium-Triazole Ligands: Insights from Crystal Engineering and

Gerzon E Delgado1, Jonathan Cisterna2, Jaime Llanos2

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International Journal of Molecular Sciences
|June 13, 2025
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Summary

Researchers synthesized novel zwitterionic ligands (PTCA and MPTCA) with varying structures. These compounds show potential for proton-conductive materials due to their strong hydrogen-bonding networks and tunable electronic properties.

Keywords:
DFTHirshfeld surface analysiscrystal engineeringenergy frameworkhydrogen bond networksnon-covalent interactionspositional isomerismproton conductionzwitterionic ligands

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Area of Science:

  • Supramolecular Chemistry
  • Materials Science
  • Organic Synthesis

Background:

  • Zwitterionic ligands are crucial in designing functional materials.
  • Understanding the relationship between molecular structure and supramolecular assembly is key for materials development.

Purpose of the Study:

  • To synthesize and characterize new positional isomeric zwitterionic ligands.
  • To investigate the influence of positional isomerism and molecular flexibility on crystal packing and supramolecular topology.
  • To explore the potential of these ligands in proton-conducting materials.

Main Methods:

  • Synthesis of four new zwitterionic ligands: n-pyridinium-1,2,3-triazole-4-carboxy-5-Acetate (n-PTCA) and n-methylpyridinium-1,2,3-triazole-4-carboxy-5-Acetate (n-MPTCA).
  • Characterization using FT-IR and multinuclear NMR spectroscopy.
  • Single-crystal X-ray diffraction analysis to determine solid-state structures and supramolecular arrangements.
  • Hirshfeld surface analysis to quantify intermolecular interactions.
  • Calculation of HOMO-LUMO energy gaps.

Main Results:

  • Successful synthesis and characterization of four zwitterionic compounds.
  • Compounds adopt zwitterionic forms in the solid state, stabilized by intermolecular proton transfer.
  • Positional isomerism and the methylene spacer significantly influence supramolecular topology and crystal packing.
  • Strong hydrogen-bonding networks (O···H/H···H and N···H/H···N) dominate the solid-state architecture.
  • Significant electronic variability observed, influenced by structural modifications.

Conclusions:

  • The synthesized zwitterionic ligands exhibit promising proton-conductive properties.
  • Molecular topology plays a critical role in tailoring crystal packing for functional materials.
  • These findings provide insights for the rational design of zwitterionic ligands for applications in MOFs and coordination polymers.
  • The study highlights the impact of positional isomerism and flexibility on ligand properties.