Abstract
A light-powered molecular rotor, featuring a photo-switchable (E-Z) azobenzene unit in dichloromethane solution, is investigated by an integrated computational approach allowing a quantitative reproduction of UV/VIS absorption spectra detected in laboratory under equilibrium conditions. We have addressed the study of such a pseudorotaxane in two different photostationary isomers characterizing supramolecular contacts and the molecular orbitals involved in the absorption processes. Moreover, for the stable threaded device we also combine classical Molecular Dynamics technique and Density Functional Theory algorithms with the aim of addressing the conformational shaping and perturbed electronic properties driven by thermal fluctuation under equilibrium conditions and solvation effects.
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