Shuttling mechanism the bistable rotaxane based on the radical interaction by quantum chemical calculations
We designed a switchable bistable rotaxane consisted of the cyclobis(paraquat-p-phenylene)bisradical dicationic(CBPQT2(·+))ring and a main chain,concluding the recognition sites 4,4′-bipyridinium radical cationic(BIPY·+)and 2,6-dioxynaphthalen(DOP).The density functional theory(DFT)was used to analyze the motion mechanism of ring along the main chain A.Quantum mechanics calculations were used to analyze the noncovalent interaction between the CBPQT2(·+)ring and the two recognition sites.It proves that the generation and dissociation of the trisradical tricationic complex controlled by the redox reaction could drive the reciprocating motion of the CBPQT2(·+)ring along the main chain between the two recognition sites.
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