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Microfluidic-based Synthesis of Covalent Organic Frameworks COFs: A Tool for Continuous Production of COF Fibers and Direct Printing on a Surface
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Direct-Space Structure Determination of Covalent Organic Frameworks from 3D Electron Diffraction Data.

Tu Sun1, Colan E Hughes2, Linshuo Guo1

  • 1School of Physical Science and Technology, ShanghaiTech University, Shanghai, 201210, P. R. China.

Angewandte Chemie (International Ed. in English)
|September 5, 2020
PubMed
Summary
This summary is machine-generated.

Solving the atomic structures of covalent organic frameworks (COFs) is challenging. This study successfully used a genetic algorithm (GA) with 3D electron diffraction (3D-ED) data to determine COF-300 structures, even at low resolution.

Keywords:
3D electron diffractiondirect space structure solutiongenetic algorithmslow resolution

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Area of Science:

  • Materials Science
  • Crystallography
  • Chemistry

Background:

  • Determining the atomic structure of covalent organic frameworks (COFs) is crucial for advancing COF chemistry but remains a significant challenge.
  • While three-dimensional electron diffraction (3D-ED) has been applied to sub-micrometer COFs, low data resolution often prevents successful structure solution.

Purpose of the Study:

  • To demonstrate a robust strategy for solving COF structures using low-resolution 3D-ED data.
  • To validate the effectiveness of a direct-space approach employing a genetic algorithm (GA) for COF structure determination.

Main Methods:

  • Utilized a direct-space structure solution strategy implemented with a genetic algorithm (GA).
  • Applied the GA to analyze room-temperature 3D-ED data from COF-300, exploring various geometric constraints.
  • Tested the strategy on different phases of COF-300 to confirm its general applicability.

Main Results:

  • Successfully determined the structure of COF-300 using 3D-ED data with a resolution as low as approximately 3.78 Å.
  • The genetic algorithm approach proved effective even with limited resolution data.
  • The strategy was validated across different phases of COF-300, indicating its broad utility.

Conclusions:

  • A viable strategy for COF structure solution from low-resolution 3D-ED data has been established.
  • This approach facilitates the atomic-level characterization of COF materials.
  • The findings are expected to accelerate the discovery and development of novel COF materials.