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Electrostatic Potential Tuning-Driven Molecular Rotor Rotation in Isostructural Metal-Organic Frameworks for

Pengtao Guo1, Yizhen Situ1, Bo Xue1

  • 1State Key Laboratory of Organic-Inorganic Composites, College of Chemical Engineering, Beijing University of Chemical Technology, Beijing, China.

Angewandte Chemie (International Ed. in English)
|April 6, 2026
PubMed
Summary
This summary is machine-generated.

We developed a new strategy using electrostatic potential to rotate molecular rotors in metal-organic frameworks (MOFs) for enhanced C3 hydrocarbon separation. This boosts C3H6/C3H8 selectivity and C3H6 uptake, offering better petrochemical refining solutions.

Keywords:
electrostatic potentiallewis base sitesmetal‐organic frameworksmolecular rotorpropylene

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Area of Science:

  • Materials Science
  • Chemical Engineering
  • Adsorption Science

Background:

  • Separating C3 hydrocarbons like propylene (C3H6) and propane (C3H8) is crucial in petrochemical refining.
  • Metal-organic frameworks (MOFs) face a capacity-selectivity trade-off due to similar molecule properties.
  • Molecular rotor-functionalized MOFs offer potential for improved separation via dynamic pore characteristics.

Purpose of the Study:

  • To develop a novel strategy for boosting C3 hydrocarbon separation using MOFs.
  • To address the adsorption capacity-selectivity trade-off in MOF-based separations.
  • To investigate the effect of electrostatic potential on molecular rotor dynamics within MOFs for enhanced C3H6/C3H8 separation.

Main Methods:

  • Synthesized three isomorphous MOFs (CoNi-PYZ, CoNi-PYZ-NH2, CoNi-PYZ-2NH2) by modulating amino density via crystal engineering.
  • Employed an electrostatic potential matching strategy to drive molecular rotor rotation within the MOF structure.
  • Utilized dynamic breakthrough experiments to validate separation performance.

Main Results:

  • CoNi-PYZ-2NH2 exhibited a highly electronegative pore surface, matching C3H6 molecules and driving rotor rotation.
  • This resulted in a unique gate-opening effect and exceptional C3H6/C3H8 (50/50, v/v) selectivity (96.5), significantly outperforming other MOFs.
  • Achieved enhanced C3H6 uptake (30.6 cm3 g-1 at 0.01 bar, 298 K) and storage density (0.785 kg L-1).

Conclusions:

  • An electrostatic potential-driven molecular rotor rotation strategy was successfully established for C3 hydrocarbon separation.
  • The developed MOF (CoNi-PYZ-2NH2) demonstrates superior selectivity and capacity for C3H6/C3H8 separation.
  • This approach provides valuable insights for designing high-performance adsorbents in gas separation applications.