ArticleRSC advances2022
Solvent effects on the motion of a crown ether/amino rotaxane.
Article in RSC advances, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed, 10 citations in OpenAlex.
- Perspective on Theoretical Modeling of Soft Molecular Machines and Devices: A Fusion of Data-Driven Approaches with Traditional Computational Chemistry Algorithms.ChemistryOpen · 2025Article
- Solvent-Driven Modulation of Shuttling Dynamics in an Autonomous Chemically Fueled Information Ratchet.The journal of physical chemistry. B · 2025Article
- Into the dynamics of rotaxanes at atomistic resolution.Chemical science · 2023Article
Corrections and comments
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Authors and funding
7 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Solvents have been recognized as a significant factor for modulating the shuttle of rotaxanes and regulating their functions regarding molecular machines by a lot of published studies. The mechanism of the effects of solvents on the motion of crown ether/amino rotaxanes, however, remains unclear. In this work, a rotaxane, formed by dibenzo-24-crown-8 (C[8]) and a dumbbell-shaped axle with two positively charged amino groups, was investigated at the atom level. Two-dimensional free-energy landscapes characterizing the conformational change of C[8] and the shuttling motions in chloroform and water were mapped. The results indicated that the barriers in water were evidently lower than those in chloroform. By analyzing the trajectories, there was no obvious steric effect during shuttling. Instead, the main driving force of shuttling was verified from electrostatic interactions, especially strong hydrogen bonding interactions between the axle and water, which resulted in the fast shuttling rate of the rotaxane. All in all, the polarity and hydrogen bond-forming ability of solvents are the main factors in affecting the shuttling rate of a crown ether/amino rotaxane. In addition, C[8] would adopt S-shaped conformations during shuttling except for situating in the amino sites with C-shaped ones adopted due to π-π stacking interactions. The results of this research improve the comprehension of the solvent modulation ability for shuttling in crown ether-based rotaxanes and illustrate the effects of structural modifications on motions. These new insights are expected to serve the efficient design and construction of molecular machines.
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Registered trials
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