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dc.contributor.authorGroppi, Jessica
dc.contributor.authorCasimiro, Lorenzo
dc.contributor.authorCanton, Martina
dc.contributor.authorCorra, Stefano
dc.contributor.authorJafari-Nasab, Mina
dc.contributor.authorTabacchi, Gloria
dc.contributor.authorCavallo, Luigi
dc.contributor.authorBaroncini, Massimo
dc.contributor.authorSilvi, Serena
dc.contributor.authorFois, Ettore
dc.contributor.authorCredi, Alberto
dc.date.accessioned2020-09-06T12:20:01Z
dc.date.available2020-09-06T12:20:01Z
dc.date.issued2020-05-12
dc.date.submitted2020-02-28
dc.identifier.citationGroppi, J., Casimiro, L., Canton, M., Corra, S., Jafari-Nasab, M., Tabacchi, G., … Credi, A. (2020). Precision Molecular Threading/Dethreading. Angewandte Chemie. doi:10.1002/ange.202003064
dc.identifier.issn1521-3757
dc.identifier.issn0044-8249
dc.identifier.pmid32396687
dc.identifier.doi10.1002/ange.202003064
dc.identifier.doi10.1002/anie.202003064
dc.identifier.urihttp://hdl.handle.net/10754/664950
dc.description.abstractThe 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.
dc.description.sponsorshipFinancial 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.
dc.publisherWiley
dc.relation.urlhttps://onlinelibrary.wiley.com/doi/abs/10.1002/ange.202003064
dc.rightsThis is an open access article under the terms of the Creative Commons Attribution-NonCommercial-NoDerivs License, which permits use and distribution in any medium, provided the original work is properly cited, the use is non-commercial and no modifications or adaptations are made.
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/
dc.titlePrecision Molecular Threading/Dethreading
dc.typeArticle
dc.contributor.departmentChemical Science Program
dc.contributor.departmentKAUST Catalysis Center (KCC)
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalAngewandte Chemie
dc.eprint.versionPublisher's Version/PDF
dc.contributor.institutionCLAN-Center for Light Activated Nanostructures, Istituto ISOF-CNR, via Gobetti 101, 40129, Bologna, Italy
dc.contributor.institutionDipartimento di Chimica “G. Ciamician”, Università di Bologna, via Selmi 2, 40126, Bologna, Italy
dc.contributor.institutionDipartimento di Chimica Industriale “Toso Montanari”, Università di Bologna, viale del Risorgimento 4, 40136, Bologna, Italy
dc.contributor.institutionDipartimento di Scienze e Tecnologie Agro-alimentari, Università di Bologna, viale Fanin 44, 40127, Bologna, Italy
dc.contributor.institutionDipartimento di Scienza ed Alta Tecnologia and INSTM, Università dell'Insubria, via Valleggio 11, 22100, Como, Italy
dc.identifier.volume132
dc.identifier.issue35
dc.identifier.pages14935-14944
kaust.personCavallo, Luigi
dc.date.accepted2020-05-12
dc.identifier.eid2-s2.0-85089506170
refterms.dateFOA2020-09-06T12:21:00Z
kaust.acknowledged.supportUnitCray XC40
kaust.acknowledged.supportUnitShaheen II
kaust.acknowledged.supportUnitSupercomputing Laboratory


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This is an open access article under the terms of the Creative Commons Attribution-NonCommercial-NoDerivs License, which permits use and distribution in any medium, provided the original work is properly cited, the use is non-commercial and no modifications or adaptations are made.
Except where otherwise noted, this item's license is described as This is an open access article under the terms of the Creative Commons Attribution-NonCommercial-NoDerivs License, which permits use and distribution in any medium, provided the original work is properly cited, the use is non-commercial and no modifications or adaptations are made.