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Aggregation-caused quenching versus crystallization induced emission in thiazolo[5,4-b]thieno[3,2-e]pyridine (TTP) derivatives: theoretical insights

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Abstract

We report a QM (TD-DFT) and QM/QM′ (ONIOM) study of the modulation of emission in a series of thiazolo[5,4,b]thieno[3,2-e]pyridine (TTP) derivatives [Huang et al., J. Mater. Chem. C, 2017, 14, 3456]. By computing the excitation energy transfer couplings and the Huang–Rhys (HR) factors, we rationalize the aggregation-caused quenching (ACQ) observed for the parent molecule and the crystallization-induced emission (CIE) observed for the derivatives presenting intra-molecular H-bonding. We also show that the CIE strategy relying on the rigidification of the arch-bridge-like stator should be considered with caution since it can promote the energy dissipation through vibrational motions.

Graphical abstract: Aggregation-caused quenching versus crystallization induced emission in thiazolo[5,4-b]thieno[3,2-e]pyridine (TTP) derivatives: theoretical insights

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Publication details

The article was received on 25 Jul 2018, accepted on 10 Oct 2018 and first published on 10 Oct 2018


Article type: Paper
DOI: 10.1039/C8CP04730H
Citation: Phys. Chem. Chem. Phys., 2019, Advance Article
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    Aggregation-caused quenching versus crystallization induced emission in thiazolo[5,4-b]thieno[3,2-e]pyridine (TTP) derivatives: theoretical insights

    L. Le Bras, K. Chaitou, S. Aloïse, C. Adamo and A. Perrier, Phys. Chem. Chem. Phys., 2019, Advance Article , DOI: 10.1039/C8CP04730H

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