What is it about?
A recently released photo-molecular motor based on barbituric acid is investigated in solvents of increasing polarity by microseconds time scale molecular dynamics and a hybrid quantum mechanical/molecular mechanics approach. Such a synthetic motor is found - in water and methanol - in two different solvent-mediated hydrogen bonding rotamers; on the other hand, in a nonpolar and aprotic solvent like the dichloromethane, it systematically features a short-range intramolecular hydrogen bonding contact at room temperature.
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Why is it important?
The observed trend supports the existence of a “lasso” effect modulating conformational switching in solution as experimentally predicted by B. Feringa and co-workers.[1] At last, the predicted UV/VIS observables are found in agreement with experimental measurements. In this context, we have modelled the investigated artificial motor within solution nanodroplets with solvent (water and dichloromethane) 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: On the conformational shaping of a visible light-driven molecular motor based on barbituric acid in solvents of increasing polarity, Chemical Physics Letters, May 2024, Elsevier,
DOI: 10.1016/j.cplett.2024.141205.
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