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<p>The creation of hosts capable of accommodating different guest molecules may enable these hosts to play useful roles in chemical purifications, among other applications. Metal–organic cages are excellent hosts for various guests, but they generally incorporate rigid structural units that hinder dynamic adaptation to specific guests. Here we report a conformationally adaptable pseudo-cubic cage that can dynamically increase its cavity volume to fit guests with differing sizes. This pseudo-cube incorporates a tetramine subcomponent with 2,6-naphthalene arms that cooperatively adopt a non-planar conformation, enabling the cage faces to switch between <i>endo</i> and <i>exo</i> states. A wide range of guest molecules were observed to bind within the cavity of this cage, spanning a range of sizes from 46% to 154% of the cavity volume of the empty cage. Experimental and computational evidence characterizes the flipping of cage faces from <i>endo</i> to <i>exo</i>, expanding the cavity upon binding of larger guests.</p><p></p>

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A pseudo-cubic metal–organic cage with conformationally switchable faces for dynamically adaptive guest encapsulation

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年1月8日

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  • Houyang Xu,
  • Tanya K. Ronson,
  • Andrew W. Heard,
  • Paula C. P. Teeuwen,
  • Laura Schneider,
  • Philipp Pracht,
  • John D. Thoburn,
  • David J. Wales,
  • Jonathan R. Nitschke

摘要

The creation of hosts capable of accommodating different guest molecules may enable these hosts to play useful roles in chemical purifications, among other applications. Metal–organic cages are excellent hosts for various guests, but they generally incorporate rigid structural units that hinder dynamic adaptation to specific guests. Here we report a conformationally adaptable pseudo-cubic cage that can dynamically increase its cavity volume to fit guests with differing sizes. This pseudo-cube incorporates a tetramine subcomponent with 2,6-naphthalene arms that cooperatively adopt a non-planar conformation, enabling the cage faces to switch between endo and exo states. A wide range of guest molecules were observed to bind within the cavity of this cage, spanning a range of sizes from 46% to 154% of the cavity volume of the empty cage. Experimental and computational evidence characterizes the flipping of cage faces from endo to exo, expanding the cavity upon binding of larger guests.