Spectroscopic and computational study reveals weak ring–axle interactions in 1,3-diyne [2]rotaxanes, highlighting rotaxanes as effective platforms to quantify subtle molecular forces.
Weak interactions between the macrocyclic phenanthroline derivatives and hydrocarbon moieties were quantitatively evaluated by analyzing the NMR spectra of the rotaxanes. The observed associative interaction between the macrocycle and the 1,3-diyne moiety was further investigated by DFT calculations. The C─H⋯N interaction and reduced steric bulk of the 1,3-diyne moiety were assumed to be the origins of the interaction. These findings demonstrate that rotaxane architectures provide a powerful platform for the quantitative analysis of weak interactions.
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Ohseki et al. (2026) studied this question.
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