What is it about?
A light-powered artificial molecular rotor, featuring a photo-switchable (E,Z) azobenzene unit within a non-symmetrical molecular axle encircled by a 2,3-dinaphtho[24]crown-8 ring in dichloromethane dilute solution, is investigated by an integrated computational approach allowing a quantitative reproduction of experimental UV/VIS absorption spectra detected in laboratory under equilibrium conditions. In particular, we have addressed such an intriguing system in two different photostationary isomers characterizing supramolecular contacts at nanoscale level as well as the molecular orbitals involved in the absorption processes in solution.
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Why is it important?
We combine classical Molecular Dynamics (MD) technique and density functional theory (DFT) based algorithms with the aim of addressing the conformational shaping and perturbed electronic properties driven by thermal fluctuation under equilibrium conditions and solvation effects. In this respect, for a better comparison with experiments, we have modeled the investigated device within solution nanodroplets with solvent molecules treated contextually at atomistic level and via a dielectric and polarizable continuum model.
Perspectives
In addition to the specific interest for the studied artificial device, this contribution highlights once more the potentialities of modern computational techniques to fully simulate complex and flexible devices in which external stimuli can finely modulate energy-conversion schemes working at the nanoscale level.
Dr Costantino Zazza
Universita degli Studi della Tuscia
Read the Original
This page is a summary of: A theoretical study of a light-powered artificial molecular motor in dichloromethane solution under equilibrium conditions, Chemical Physics Letters, October 2023, Elsevier,
DOI: 10.1016/j.cplett.2023.140758.
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