Precision molecular threading/dethreading.

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

Acknowledgements
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

Permanent link to this record