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Precision Molecular Threading/Dethreading
Author(s) -
Groppi Jessica,
Casimiro Lorenzo,
Canton Martina,
Corra Stefano,
JafariNasab Mina,
Tabacchi Gloria,
Cavallo Luigi,
Baroncini Massimo,
Silvi Serena,
Fois Ettore,
Credi Alberto
Publication year - 2020
Publication title -
angewandte chemie
Language(s) - English
Resource type - Journals
eISSN - 1521-3757
pISSN - 0044-8249
DOI - 10.1002/ange.202003064
Subject(s) - threading (protein sequence) , molecular motor , molecular dynamics , computer science , molecular machine , catenane , nanotechnology , computational chemistry , chemistry , materials science , molecule , protein structure , organic chemistry , biochemistry
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.