Type
ArticleAuthors
Groppi, JessicaCasimiro, Lorenzo
Canton, Martina
Corra, Stefano
Jafari-Nasab, Mina
Tabacchi, Gloria
Cavallo, Luigi

Baroncini, Massimo
Silvi, Serena
Fois, Ettore
Credi, Alberto
KAUST Department
Chemical Science ProgramKAUST Catalysis Center (KCC)
Physical Science and Engineering (PSE) Division
Date
2020-06-08Online Publication Date
2020-06-08Print Publication Date
2020-08-24Embargo End Date
2021-05-13Submitted Date
2020-02-28Permanent link to this record
http://hdl.handle.net/10754/662840
Metadata
Show full item recordSummary
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.202003064Sponsors
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
WileyPubMed ID
32396687Additional Links
https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202003064ae974a485f413a2113503eed53cd6c53
10.1002/anie.202003064
Scopus Count
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