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SCIENTIA SINICA Chimica, Volume 43, Issue 9: 1078-1089(2013) https://doi.org/10.1360/032013-201

Theoretical study on the aggregation induced emission

WU QunYan1,*, PENG Qian2,1,*, ZHANG Tian1,*, SHUAI ZhiGang1,3,1,*,*
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  • AcceptedJun 18, 2013
  • PublishedSep 17, 2013

Abstract

In this paper, we present the newly developed thermal vibration correlation formalism to calculate the radiative and nonradiative decay rates for molecular, and the typical applications in the field of aggregation induced emission (AIE) molecules. Based on the first principles, we quantitatively investigated the effect of steric hindrance, temperature and aggregation for the molecular luminescence properties. It is found that (i) the low frequency normal modes associated with the phenyl ring rotational motions and the high frequency normal modes belonging to C-C stretching vibration are the main channels to dissipate excited-state energy nonradiatively; (ii) the aggregate restricted rotation of the phenyl rings is the main factor for blocking the nonradiative decay process and thus enhancing the fluorescence quantum efficiency.


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