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Aggregation-Induced Emission: A Challenge for Computational Chemistry. the Example of TPA-BMO.

preprint
submitted on 24.03.2021, 15:12 and posted on 25.03.2021, 12:54 by Laure de Thieulloy, Laura Le Bras, Benoît Zumer, Claire Lemarchand, Nicolas Pineau, Carlo Adamo, Aurélie Perrier
A multi-scale and multi-environment computational approach is proposed to study of the modulation of the emission behavior of the triphenylamine (Z)-4-benzylidene-2-methyloxazol-5(4H)-one (TPA-BMO) molecule [Tang et al., J. Phys. Chem. C,119, 21875 (2015)]. Going from (TD-)DFT calculations to classical Molecular Dynamics simulations through the hybrid ONIOM QM/QM’ approach and the in situ chemical polymerization methodology, we have rationalized distinct photophysical phenomena: (1) in low-polar solvents, a polarity-dependent solvatochromic effect as well as a modulation of the emission quantum yield, attributed to possible photophysical energy dissipation caused by low-frequency vibrational modes, (2) in the aggregate, a subtle competition between an excitonic coupling and a restriction of the intramolecular vibrations leading to an Aggregation-Induced Emission behavior, and (3) in the polymer matrix, an antagonist effect between the loss of global flexibility and the presence of vibrational modes similar to those observed in solution, explaining a similar emissive behavior within the polymer.

History

Email Address of Submitting Author

laura.lebras@gmail.com

Institution

Chimie ParisTech - PSL Research University - CNRS

Country

France

ORCID For Submitting Author

0000-0002-5239-0042

Declaration of Conflict of Interest

No conflict of interest

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