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

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.