ArticleChemical science2017
The lubricating role of water in the shuttling of rotaxanes.
Article in Chemical science, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed, 41 citations in OpenAlex.
- The interlocking process in molecular machines explained by a combined approach: the nudged elastic band method and machine learning potential.Chemical science · 2026Article
- 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
- Solvent effects on the motion of a crown ether/amino rotaxane.RSC advances · 2022Article
- Rotaxane nanomachines in future molecular electronics.Nanoscale advances · 2022Review
- Stereodynamics ofChem · 2021Article
- Translational dynamics of a non-degenerate molecular shuttle imbedded in a zirconium metal-organic framework.Chemical science · 2021Article
- Dynamics of Hydrogen Bonding in Three-Component Nanorotors.Chemistry (Weinheim an der Bergstrasse, Germany) · 2020Article
- Vibrational circular dichroism spectroscopy for probing the expression of chirality in mechanically planar chiral rotaxanes.Chemical science · 2020Article
- NMR Relaxation Dispersion Reveals Macrocycle Breathing Dynamics in a Cyclodextrin-based Rotaxane.Journal of the American Chemical Society · 2020Article
- Rotaxane and pseudo-rotaxane molecules from molecular wires. Theoretical description.Journal of molecular modeling · 2019Article
- Inchworm movement of two rings switching onto a thread by biased Brownian diffusion represent a three-body problem.Proceedings of the National Academy of Sciences of the United States of America · 2018Article
Corrections and comments
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Authors and funding
4 authors at 2 institutions in 3 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We have investigated at the atomic level amide-based rotaxanes set in motion in four different solvents, namely, ethyl ether, acetonitrile, ethanol and water. In three non-aqueous solvents, shuttling of the macrocycle between two binding sites separated by a free-energy barrier is coupled with a conformational change and rotation, driven primarily by hydrogen-bonding interactions. The mechanism that underlies the shuttling is completely altered when the non-aqueous solvent is replaced by water. In aqueous solution, hydrophobic interactions chiefly control shuttling of the rotaxane, leading to a sharp decrease of the free-energy barrier, thereby speeding up the process. The binding sites and the reaction pathway describing shuttling vary significantly in water compared with in the other three solvents. We found that the high polarity, the hydrogen-bond donor and acceptor ability, and the minimal steric hindrance of water conspire to modify the mechanism. These three physicochemical properties are also responsible for the lubrication by water. That water completely changes the mechanism underlying the shuttling of rotaxanes, is addressed for the first time in this study, and provides valuable guidelines for the
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Registered trials
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