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    Precision molecular threading/dethreading.

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    AA_anie.202003064.pdf
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    5.795Mb
    Format:
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    Description:
    Accepted manuscript
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    Type
    Article
    Authors
    Groppi, Jessica
    Casimiro, Lorenzo
    Canton, Martina
    Corra, Stefano
    Jafari-Nasab, Mina
    Tabacchi, Gloria
    Cavallo, Luigi cc
    Baroncini, Massimo
    Silvi, Serena
    Fois, Ettore
    Credi, Alberto
    KAUST Department
    Chemical Science Program
    KAUST Catalysis Center (KCC)
    Physical Science and Engineering (PSE) Division
    Date
    2020-06-08
    Online Publication Date
    2020-06-08
    Print Publication Date
    2020-08-24
    Embargo End Date
    2021-05-13
    Submitted Date
    2020-02-28
    Permanent link to this record
    http://hdl.handle.net/10754/662840
    
    Metadata
    Show full item record
    Summary

    This record has been merged with an existing record at: http://hdl.handle.net/10754/664950.

    Abstract
    The general principles guiding the design of molecular machines based on interlocked structures are well known. Nonetheless, the identification of suitable molecular components for a precise tuning of the energetic parameters that determine the mechanical link is still challenging. Indeed, what are the reasons of the "all-or-nothing" effect, which turns a molecular "speed-bump" into a stopper in pseudorotaxane-based architectures? Here we investigate the threading and dethreading processes for a representative class of molecular components, based on symmetric dibenzylammonium axles and dibenzo[24]crown-8 ether, with a joint experimental-computational strategy. From the analysis of quantitative data and an atomistic insight, we derive simple rules correlating the kinetic behaviour with the substitution pattern, and provide rational guidelines for the design of modules to be integrated in molecular switches and motors with sophisticated dynamic features.
    Citation
    Groppi, J., Casimiro, L., Canton, M., Corra, S., Jafari-Nasab, M., Tabacchi, G., … Credi, A. (2020). Precision molecular threading/dethreading. Angewandte Chemie International Edition. doi:10.1002/anie.202003064
    Sponsors
    Financial support from the EU (ERC AdG “Leaps” n. 692981), MIUR (Fare “Ampli” R16S9XXKX3, Prin “Nemo” 20173L7W8K), and University of Insubria (FAR2018) is gratefully acknowledged. L.C. and E.F acknowledge the King Abdullah University of Science and Technology (KAUST) Supercomputing Laboratory (KSL) for providing computational resources on Shaheen II Cray XC40 Supercomputer within project k1345.
    Publisher
    Wiley
    Journal
    Angewandte Chemie International Edition
    DOI
    10.1002/anie.202003064
    PubMed ID
    32396687
    Additional Links
    https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202003064
    ae974a485f413a2113503eed53cd6c53
    10.1002/anie.202003064
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Chemical Science Program; KAUST Catalysis Center (KCC)

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