摘要
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(CBPQT^(2(·+)))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CBPQT^(2(·+))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CBPQT^(2(·+))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(CBPQT^(2(·+)))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 CBPQT^(2(·+))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 CBPQT^(2(·+))ring along the main chain between the two recognition sites.
作者
王涛
李晓毅
WANG Tao;LI Xiaoyi(Center of Materials Science and Optoelectronics Engineering,College of Materials Science and Opto-Electronic Technology,University of Chinese Academy of Sciences,Beijing 100049,China)
出处
《中国科学院大学学报(中英文)》
CAS
CSCD
北大核心
2024年第3期427-431,共5页
Journal of University of Chinese Academy of Sciences
基金
国家自然科学基金(21274164)资助。
关键词
分子梭
双稳态轮烷
量子力学计算
自由基相互作用
molecular shuttle
bistable rotaxane
quantum mechanics calculation
radical interaction