ArticleChemphyschem : a European journal of chemical physics and physical chemistry2025
QTAIM Analysis of a [2]Rotaxane Molecular Shuttle with a 2,2'-Bipyridyl Rigid Core.
Article in Chemphyschem : a European journal of chemical physics and physical chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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6 citing papers in PubMed.
- On the Dynamics of Noncovalent Interactions Modulating Passive Diffusion of Cisplatin Across a Human Breast Cancer Cell Membrane: An amIGM + GLED View.ChemPlusChem · 2026Article
- Thiol-Michael Addition to a Quinolin-2-One-Isoxazole Dye in Cationic CTABr Micellar Media: Insights From Experiments and Theory.ChemistryOpen · 2026Article
- A Density Functional Theory-Based Investigation of a pH- and Redox-Driven Tristable [2]Rotaxane in CHChemistryOpen · 2026Article
- On a Fluorescent Dye for Indicator Displacement From Cucurbit[7]uril-Based Molecular Recognition: A Joint Experimental-Computational Study.Chemphyschem : a European journal of chemical physics and physical chemistry · 2026Article
- The interlocking process in molecular machines explained by a combined approach: the nudged elastic band method and machine learning potential.Chemical science · 2026Article
- A Computational Study of a [2]Rotaxane Molecular Shuttle with All-Atoms Molecular Dynamics and Density Functional Theory Simulations in Solution.Chemphyschem : a European journal of chemical physics and physical chemistry · 2026Article
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Abstract
Chemical contacts responsible for the supramolecular assembly of a rigid H-shaped [2]rotaxane molecular shuttle composed of a 24-crown-8(24C8) macrocycle on a molecular thread containing two benzimidazole (Bzi) recognition sites and a central 2,2'-bipyridyl (Bipy) rigid core are analytically addressed by combining the Quantum Theory of Atoms in Molecules (QTAIM) with density functional theory (DFT). In this respect, the available crystallographic structure-CCDC number 2248267-is taken as a reference condition for addressing the nature of the chemical interactions finely modulating the shuttling of the 24C8 between Bzi stations. Moreover, previous DFT computations (Chem. Sci., 2023, 14, 7215) are extended over a supercomputing environment to address the proposed ligand exchange mechanism involving DMF solvent molecules and promoting the observed shuttling process upon the addition of Zn(II) cations. To this end, converged DFT wavefunctions are fully analyzed by means of electron density ρ(r) and local electronic energy density-H(r)-descriptors; interestingly, the derived covalent versus noncovalent interaction patterns shed some light on the mutual position of the macrocycle along the axle following the coordination of Zn(II) ions in DMF solvent.
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