设计了一种氧化还原驱动的可切换的双稳态轮烷。以双百草枯-对苯双自由基双阳离子环 (CBPQT2(·+)) 作为大环分子，主链分子上有2个结合位点，即4,4'-联吡啶自由基阳离子BIPY·+和2,6-二氧亚萘基(DOP)位点。运用密度泛函理论对大环分子在主链分子上的运动机理进行研究，并通过量子力学理论计算分析大环分子CBPQT2(·+)与主链分子上2个结合位点BIPY·+ 和DOP之间的弱相互作用，证明了氧化还原反应控制自由基络合物的形成和解离可以驱动CBPQT2(·+)环沿着主链分子的2个结合位点间实现往复运动。
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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