A computational study of a light-driven artificial device: a third generation rotational photo-molecular motor in dilute solutions
Author(s)
Date Issued
2024
Type
article
Volume
26
Issue
6
Start Page
5399
End Page
5407
Abstract
third-generation artificial photo-molecular motor, featuring two photo-switchable rotating moieties in
connection with a pseudoasymmetric molecular centre, is investigated by combining quantum-mechanics (QM)
algorithms with classical molecular dynamics (MD) propagators. In particular, in the present contribution we have
addressed such a molecular motor in different rotational isomers following the experimental observations arising
from the application of multiple spectroscopic techniques in dilute solutions. At first, we focused our attention
on the reproduction of the UV/Vis absorption spectrum in two solvents (acetonitrile and cyclohexane) with
different gradient-corrected density functional theory (B3LYP, Cam-B3LYP, PBE, PBE0) functionals in conjunction
with the conductor-like and polarizable continuum model (C-PCM). Furthermore, we refined the absorption
signals by combining a classical MD sampling at room-temperature with DFT-based electronic degrees of
freedom to compute perturbed excitation wavelengths driven by thermal fluctuation and solvation effects. In this
respect, we have modelled the investigated artificial motor within solution nanodroplets with solvent molecules
treated contextually at atomistic level and via a dielectric and polarizable continuum model.