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<p>The 6-isoquinolinyl system was incorporated into mechanically interlocked molecules (MIMs) syntheses for comparative analysis of its assembly behavior with 4-pyridyl-based coordination ligands, where a coordination-driven self-assembly strategy by half-sandwich Cp*Rh units was employed to construct diverse molecular links. The pyridyl ligand, adorned with thiophene moieties, assembles into [2]catenanes (2<Stack> <sub>1</sub> <sup>2</sup> </Stack> links), whereas the isoquinolinyl ligand produces molecular Borromean links (6<Stack> <sub>2</sub> <sup>3</sup> </Stack> links). Intriguingly, when utilizing extended bithiophene segments, the pyridyl ligand forms Borromean rings (6<Stack> <sub>2</sub> <sup>3</sup> </Stack> links), while isoquinolinyl counterparts produced a rare low-symmetry cyclic [3]catenane (6<Stack> <sub>3</sub> <sup>3</sup> </Stack> topology). The results were confirmed through single-crystal X-ray diffraction analysis, nuclear magnetic resonance (NMR) spectroscopy, and electrospray ionization time-of-flight mass spectrometry (ESI-TOF/MS) experiments. Synergistic π-π stacking, C–H⋯π interactions, and solvophobic effects governed the complex self-assembly system, with independent gradient model (IGM) analyses and solvent-accessible surface area (SASA) calculations providing atomistic insights into the pathway selectivity of distinct topological links.</p>

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Ligand-directed topological engineering: self-assembly of cyclic [3]catenane (6 3 3 ), Borromean rings (6 2 3 ), and Hopf links (2 1 2 )

  • 期刊论文

  • 发表日期：

    2025年8月25日

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  • Qiu-Shui Mu,
  • Xiang Gao,
  • Xing-Cheng Hu,
  • Xin-Yu Wang,
  • Yue-Jian Lin,
  • Guo-Xin Jin

摘要

The 6-isoquinolinyl system was incorporated into mechanically interlocked molecules (MIMs) syntheses for comparative analysis of its assembly behavior with 4-pyridyl-based coordination ligands, where a coordination-driven self-assembly strategy by half-sandwich Cp*Rh units was employed to construct diverse molecular links. The pyridyl ligand, adorned with thiophene moieties, assembles into [2]catenanes (2 1 2 links), whereas the isoquinolinyl ligand produces molecular Borromean links (6 2 3 links). Intriguingly, when utilizing extended bithiophene segments, the pyridyl ligand forms Borromean rings (6 2 3 links), while isoquinolinyl counterparts produced a rare low-symmetry cyclic [3]catenane (6 3 3 topology). The results were confirmed through single-crystal X-ray diffraction analysis, nuclear magnetic resonance (NMR) spectroscopy, and electrospray ionization time-of-flight mass spectrometry (ESI-TOF/MS) experiments. Synergistic π-π stacking, C–H⋯π interactions, and solvophobic effects governed the complex self-assembly system, with independent gradient model (IGM) analyses and solvent-accessible surface area (SASA) calculations providing atomistic insights into the pathway selectivity of distinct topological links.