中国科学院大学学报2024，Vol.41Issue(3)：427-431,5.DOI:10.7523/j.ucas.2022.055
量子化学计算研究自由基相互作用的双稳态轮烷的穿梭机理
Shuttling mechanism the bistable rotaxane based on the radical interaction by quantum chemical calculations
摘要
Abstract
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.关键词
分子梭/双稳态轮烷/量子力学计算/自由基相互作用Key words
molecular shuttle/bistable rotaxane/quantum mechanics calculation/radical interaction分类
化学化工引用本文复制引用
王涛,李晓毅..量子化学计算研究自由基相互作用的双稳态轮烷的穿梭机理[J].中国科学院大学学报,2024,41(3):427-431,5.基金项目
国家自然科学基金(21274164)资助 （21274164）
