Locating Hydrogen Positions for COF-300 by Cryo-3D Electron Diffraction

Angew Chem Int Ed Engl. 2023 Aug 28;62(35):e202305985. doi: 10.1002/anie.202305985. Epub 2023 Jul 18.
  • PMID: 37403425
  • DOI: 10.1002/anie.202305985

Abstract

Covalent organic frameworks (COFs) have wide-ranging applications, and their host-guest interactions play an essential role in the achievement of COF functions. To investigate these host-guest interactions, it is necessary to locate all atoms, especially hydrogen atoms. However, it is difficult to determine the hydrogen atomic positions in COFs because of the complexities in synthesizing high-quality large single crystals. Three-dimensional electron diffraction (3D ED) has unique advantages for the structural determination of nanocrystals and identification of light atoms. In this study, it was demonstrated for the first time that the hydrogen atoms of a COF, not only on the framework but also on the guest molecule, can be located by 3D ED using continuous precession electron diffraction tomography (cPEDT) under cryogenic conditions. The host-guest interactions were clarified with the location of the hydrogen atoms. These findings provide novel insights into the investigation of COFs.

Keywords: Covalent Organic Framework; Dynamical Refinement; Electron Diffraction; Hydrogen Atoms; Kinematical Refinement.

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