KAUST DepartmentChemical Science Program
KAUST Catalysis Center (KCC)
Physical Science and Engineering (PSE) Division
Online Publication Date2020-06-08
Print Publication Date2020-08-24
Embargo End Date2021-05-13
Permanent link to this recordhttp://hdl.handle.net/10754/662840
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This record has been merged with an existing record at: http://hdl.handle.net/10754/664950.
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 dibenzocrown-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.
CitationGroppi, 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
SponsorsFinancial 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.