Atomic-resolution structure analysis inside an adaptable porous framework

• DOI: 10.1038/s41467-023-44401-w
• Publication Date: 2024-01-02T13:02:26Z
• Authors: Yuki Wada; Pavel M. Usov; Bun Chan; Makoto Mukaida; Ken Ohmori; Yoshio Ando; Haruhiko Fuwa; Hiroyoshi Ohtsu; Masaki Kawano
• Keywords: Encapsulation

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 structural elucidation 14 bioactive compounds, including 3 natural product intermediates whose 3D structures are clarified. single-crystal X-ray diffraction analysis reveals that incorporated surrounded by hydrogen-bonded networks inside the pores, which uniquely adapt to each molecule, providing clearly defined crystallographic sites. calculations host-solvent-guest show primarily interacting with MOF through weak dispersion forces. In contrast, coordination hydrogen bonds contribute less total stabilization energy, however, they provide directional point interactions, help align pore.