Abstract
It is desirable to research the photoswitchable supramolecular catalysts by theoretical methods. The azobis-(benzo-18-crown-6) ether (butterfly-AZO for short) combined with the alkaline earth metal cations (Mg2+, Ca2+, Sr2+ and Ba2+) investigated by using both density functional theory (DFT) and reactive molecular dynamics (reactive MD) simulations in this article. DFT calculations demonstrated that butterfly-AZO⋯Ba2+ is a suitable photocontrol catalytic candidate and its isomerization is mainly controlled by the NN rotational mechanism. Furthermore, 100 independent reactive MD simulations demonstrated that 100% trans isomers of butterfly-AZO⋯Ba2+ translated to the cis forms, in good agreement with the experimental data of ∼95%.
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