Exploring the Capability of Mechanically Interlocked Molecules in Anion Recognition: A Computational Insight.

ABSTRACT: The present study elucidated the role of both hydrogen and halogen bonds, from an electronic structure perspective, in the anion recognition process by the [2]catenane (1) containing a moiety with hydrogen bond donors entangled with another macrocyclic halogen bond donor. Spherical and nonspherical anions have been employed. The roles of different σ-hole donors have also been considered. The structure of 1 was modified by incorporating other σ-hole donors, namely bromine, chlorine, fluorine, as well as -Te-CH₃ as a chalcogen bond donor, leading to the modified [2]catenanes 2-5. Insights into anion recognition were gained by quantifying the contributions of not only the mechanical but also hydrogen and halogen/chalcogen bonds to anion recognition using

SUBMITTER: Amorim FJ 

PROVIDER: S-EPMC11758374 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature