Aggregation-caused quenching versus crystallization induced emission in thiazolo[5, 4-b]thieno[3, 2-e]pyridine (TTP) derivatives: theoretical insights. Issue 1 (29th October 2018)

• Record Type: Journal Article
• Authors: Le Bras, Laura; Chaitou, Karen; Aloïse, Stéphane; Adamo, Carlo; Perrier, Aurélie
• Is Part Of: Physical chemistry chemical physics. Volume 21:Issue 1(2018)
• Page Start: 46
• Page End: 56
• Publication Date: 2018-10-29
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c8cp04730h
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Combining adequate theoretical strategies enables rationalization of the different photophysical processes at the origin of the ACQ/CIE effects. 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.