Thiophene‐Based Fluoranthene Derivatives: Study on Their Charge Transfer and Aggregation Behavior

Intramolecular charge transfer (ICT) states, driven by excited‐state structural modifications and solvent reorganization, exhibit distinct charge distribution within the excited state, differing from the ground state, which holds significant promise for optoelectronic applications. Traditionally, ICT states are achieved using donor–acceptor‐based push–pull chromophores. Herein, we introduce a series of fluoranthene‐derived chromophores that depart from conventional donor–acceptor design principles, incorporating the potent donor triphenylamine into the fluoranthene scaffold ( ThPF‐2TPA ) to facilitate ICT state formation. Computational studies reveal the localization of hole and electron densities on the triphenylamine and fluoranthene cores, respectively. Photophysical studies, including solvent polarity‐dependent steady‐state and time‐resolved decay analysis, confirm the presence of the ICT state in ThPF‐2TPA . Moreover, ThPF‐2TPA displays pronounced aggregation‐induced emission (AIE), with enhanced luminescence upon aggregation. The present work expands the understanding of ICT phenomena and the potential applications of fluoranthene‐based molecular systems in optoelectronic devices. By strategically modulating donor strength and twist angle, we harness both ICT and AIE properties, thereby expanding the utility of fluoranthene derivatives for next‐generation functional materials.