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A conformationally adaptable tetrahedral cage with different guest encapsulation models

2025/01/01 by Hua Tang, Yuyang Lu, Yongwei Qian +4 · 1 voice
Chemistry · Computer Science · #Supramolecular Chemistry and Complexes #Parallel Computing and Optimization Techniques #Advanced Malware Detection Techniques

paper · doi:10.1039/d5sc01474c

openalex publication_date 2025/01/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/25

Abstract

-methyl-pyridyl units. Within the cage framework, each of the twelve pyridines undergoes pivoting around the corresponding imine-pyridine-phenyl axle, endowing the cage with adaptable conformations. By modulating the number of pyridyl nitrogen atoms that point inwards, the cage can switch the effective volume of its cavity where a wide range of guest molecules including quaternary ammoniums, or different amounts of alkali cations, are encapsulated, by utilizing dipole-cation forces and/or hydrogen bonding. This behavior is reminiscent of biological enzymes that can adjust their conformations to optimize binding affinity.

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