Abstract
A light-driven 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 an aprotic solvent like dichloromethane, it systematically features a short-range intramolecular hydrogen bonding contact at room temperature. The observed trend supports the existence of a “lasso” effect modulating photoactive switching in solution. At last, the predicted UV/Vis spectra are found in agreement with experimental measurements.
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