Into the dynamics of rotaxanes at atomistic resolution

Abstract

Free-energy profiles, and associated enthalpic and entropic components, providing atomistic-resolution insights into the mechanisms (thermodynamics and kinetics) of the shuttling processes in rotaxanes.

Recent advances in supramolecular fullerene chemistry

“…Transient absorption studies revealed snapshots of the macrocycle's ''bound'' and ''unbound'' states along the trajectory of the thread. The exceptionally slow dissociation of the CPP ring from the fullerene binding site, along with very fast translation along the thread was later confirmed in high-level meta dynamics simulations 413 and could pave the way towards MIMs in which the ring is transporting charge, which would have relevance for photovoltaics and photocatalysis.…”

Synthesis of C60/[10]CPP‐Catenanes by Regioselective, Nanocapsule‐Templated Bingel Bis‐Addition

“…The free-energy surface shows a circular arrangement of ten energetically equivalent minima separated by free-energy barriers of � 2 kcal/mol. This observation indicates that under these conditions, the rotation of [10]CPP around the fullerene is a step-by-step process occurring very rapidly ( � 0.1 ns to move between each minimum) [17]…”

Theoretical trends in the dynamics simulations of molecular machines across multiple scales

“…7b). 69 This research presents a promising and potentially universal approach for studying the key factors influencing the dynamics of various host–guest supramolecules.…”