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Atomic-resolution structure analysis inside an adaptable porous framework

Author

Listed:
  • Yuki Wada

    (Tokyo Institute of Technology)

  • Pavel M. Usov

    (Tokyo Institute of Technology)

  • Bun Chan

    (Nagasaki University)

  • Makoto Mukaida

    (Asahi Kasei Pharma Corporation)

  • Ken Ohmori

    (Tokyo Institute of Technology)

  • Yoshio Ando

    (Tokyo Institute of Technology)

  • Haruhiko Fuwa

    (Chuo University)

  • Hiroyoshi Ohtsu

    (Tokyo Institute of Technology)

  • Masaki Kawano

    (Tokyo Institute of Technology)

Abstract

We introduce a versatile metal-organic framework (MOF) for encapsulation and immobilization of various guests using highly ordered internal water network. The unique water-mediated entrapment mechanism is applied for structural elucidation of 14 bioactive compounds, including 3 natural product intermediates whose 3D structures are clarified. The single-crystal X-ray diffraction analysis reveals that incorporated guests are surrounded by hydrogen-bonded water networks inside the pores, which uniquely adapt to each molecule, providing clearly defined crystallographic sites. The calculations of host-solvent-guest structures show that the guests are primarily interacting with the MOF through weak dispersion forces. In contrast, the coordination and hydrogen bonds contribute less to the total stabilization energy, however, they provide highly directional point interactions, which help align the guests inside the pore.

Suggested Citation

  • Yuki Wada & Pavel M. Usov & Bun Chan & Makoto Mukaida & Ken Ohmori & Yoshio Ando & Haruhiko Fuwa & Hiroyoshi Ohtsu & Masaki Kawano, 2024. "Atomic-resolution structure analysis inside an adaptable porous framework," Nature Communications, Nature, vol. 15(1), pages 1-8, December.
    • Handle: RePEc:nat:natcom:v:15:y:2024:i:1:d:10.1038_s41467-023-44401-w
    DOI: 10.1038/s41467-023-44401-w
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    References listed on IDEAS

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    1. Yasuhide Inokuma & Shota Yoshioka & Junko Ariyoshi & Tatsuhiko Arai & Yuki Hitora & Kentaro Takada & Shigeki Matsunaga & Kari Rissanen & Makoto Fujita, 2013. "Correction: Corrigendum: X-ray analysis on the nanogram to microgram scale using porous complexes," Nature, Nature, vol. 501(7466), pages 262-262, September.
    2. Yasuhide Inokuma & Shota Yoshioka & Junko Ariyoshi & Tatsuhiko Arai & Yuki Hitora & Kentaro Takada & Shigeki Matsunaga & Kari Rissanen & Makoto Fujita, 2013. "X-ray analysis on the nanogram to microgram scale using porous complexes," Nature, Nature, vol. 495(7442), pages 461-466, March.
    3. Takehide Kawamichi & Tsuyoshi Haneda & Masaki Kawano & Makoto Fujita, 2009. "X-ray observation of a transient hemiaminal trapped in a porous network," Nature, Nature, vol. 461(7264), pages 633-635, October.
    4. Yuantao Li & Sishuang Tang & Anna Yusov & James Rose & André Nyberg Borrfors & Chunhua T. Hu & Michael D. Ward, 2019. "Hydrogen-bonded frameworks for molecular structure determination," Nature Communications, Nature, vol. 10(1), pages 1-7, December.
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