Unveiling the alkyne-π interaction using metal-organic cage compounds.

ABSTRACT: Alkynes play a crucial role in chemical synthesis, bio-imaging, and drug design. Despite their significance, the intermolecular interactions involving alkynes have been largely unexplored. In this work, we unveil the previously overlooked alkyne-π interaction by comparing two zirconocene metal-organic cage compounds. The distinct stacking geometry in the single-crystal structures, coupling with the changes in C ≡ C vibrational signals, confirms the alkyne-π interaction as a genuine intermolecular interaction. Combining with computational studies, we reveal that alkyne-π interactions exert a substantial influence on the spectroscopic properties, despite being energetically less potent than π-π interactions. Our findings extend beyond theoretical implications. A comprehensive survey of the C

SUBMITTER: Liu J 

PROVIDER: S-EPMC12738547 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature