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.