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Complexation Equilibria: Factors Influencing Stability of Complexes01:09

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In complexation reactions, metal cations are the electron pair acceptors, and the ligands are the electron pair donors. The stability of the metal complexes depends primarily on the complexing ability of the central metal ion and the nature of the ligands. Generally, the complexing ability of the metal ion depends on the size and charge of the ion. As the metal ion size increases, the stability of the metal complexes decreases, provided that the valency of the metal ion and the ligands remain...
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Metal ions can be separated from one another by complexation with organic ligands–the chelating agent– to form uncharged chelates. Here, the chelating agent must contain hydrophobic groups and behave as a weak acid, losing a proton to bind with the metal. Since most organic ligands used in this process are insoluble or undergo oxidation in the aqueous phase, the chelating agent is initially added to the organic phase and extracted into the aqueous phase. The metal-ligand complex is...
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The hemoglobin in the blood, the chlorophyll in green plants, vitamin B-12, and the catalyst used in the manufacture of polyethylene all contain coordination compounds. Ions of the metals, especially the transition metals, are likely to form complexes.
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Preparation of Hydrophobic Metal-Organic Frameworks via Plasma Enhanced Chemical Vapor Deposition of Perfluoroalkanes for the Removal of Ammonia
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Aqueous Stability of Metal-Organic Frameworks Using ReaxFF-Based Metadynamics Simulations.

Yongjian Yang1, Yun Kyung Shin2, Hideaki Ooe3

  • 1Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, United States.

The Journal of Physical Chemistry. B
|July 7, 2023
PubMed
Summary
This summary is machine-generated.

We developed a new ReaxFF force field to simulate metal-organic framework (MOF) reactions with water. Simulations accurately predict MOF stability, showing ZIFs with -NO2 groups are more water-stable.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Chemical Engineering

Background:

  • Aqueous stability is crucial for applying metal-organic frameworks (MOFs) in humid environments.
  • Simulating water reactions with MOFs is challenging due to the lack of reactive force fields.

Purpose of the Study:

  • Develop a ReaxFF force field for simulating zeolitic imidazole frameworks (ZIFs) reacting with water.
  • Investigate the water stability of different MOFs using simulations and experiments.

Main Methods:

  • Developed a ReaxFF force field for MOF-water interactions.
  • Performed metadynamics simulations to study MOF hydrolysis.
  • Conducted experimental water immersion tests.
  • Characterized MOF properties using XRD, TG, and gas adsorption.

Main Results:

  • Simulation results align well with experimental findings, particularly regarding hydrolysis energy barriers.
  • MOFs with open structures and large pores exhibit lower water stability.
  • ZIFs with ZnN4 tetrahedral structures show increased resistance to water attack.
  • -NO2 functional groups enhance the water stability of ZIFs.

Conclusions:

  • The developed ReaxFF force field accurately predicts MOF aqueous stability.
  • Structural features like pore size and metallic nodes influence MOF water resistance.
  • Functional groups can be used to engineer more robust MOFs for humid conditions.