Suppression of reversible photocyclization reaction induced fluorescence enhancement: a theoretical study

Autor:	Haoran Wei, Yi Zeng, Quansong Li, Xiaoyan Zheng
Rok vydání:	2022
Předmět:	General Physics and Astronomy Physical and Theoretical Chemistry
Zdroj:	Physical chemistry chemical physics : PCCP. 24(41)
ISSN:	1463-9084
Popis:	Aggregation-induced emission (AIE) materials with photocyclization (PC) reactions exhibit rich photophysical and photochemical activities. Understanding the mechanism behind is essential to the design of effective AIE materials. Herein, we employ a polarizable continuum model (PCM) and the hybrid quantum mechanics and molecular mechanics (QM/MM) approach, to study the luminescent properties of PC-typed AIEgens, SIP-2 and DPI, in both solution and crystalline states. The calculated results indicate that the fluorescence quantum yields (
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::27d56acd124f4d47aa549ed8ca54fc1f https://pubmed.ncbi.nlm.nih.gov/36254622 Zobrazit plný text záznamu