Study on shuttling mechanism the bistable rotaxane based on the radical interaction by quantum chemical calculations

doi:10.7523/j.ucas.2022.055

Abstract

Abstract: 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) is used to analyze the motion mechanism of ring along the main chain A. Quantum Mechanics calculations are 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.

Key words: molecular shuttle, bistable rotaxane, Quantum Mechanics Calculation, radical interaction

CLC Number:

O642

WANG Tao, LI Xiaoyi. Study on shuttling mechanism the bistable rotaxane based on the radical interaction by quantum chemical calculations[J]. Journal of University of Chinese Academy of Sciences, DOI: 10.7523/j.ucas.2022.055.

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