Aggregation-caused quenching versus crystallization induced emission in thiazolo[5,4-b]thieno[3,2-e]pyridine (TTP) derivatives: theoretical insightsElectronic supplementary information (ESI) available: Choice of the XC functional, selected molecular orbitals; frequencies and HR factors; packing structures in single crystals. See DOI: 10.1039/c8cp04730h

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 rat...

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Hauptverfasser: Le Bras, Laura, Chaitou, Karen, Aloïse, Stéphane, Adamo, Carlo, Perrier, Aurélie
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Sprache:eng
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