Photoac­tive molecules with precisely tunable absorp­tion and emission proper­ties play a key role in fields such as photo­catal­y­sis and green synthe­sis. While this tuning is conven­tion­ally achieved by alter­ing the length of the π‑conjugated chromophore, we exploit donor-accep­tor substi­tu­tion in compact aromatic build­ing blocks to achieve this tuning and to under­stand how these molecules drive specific photo­chem­i­cal processes.

Photoac­tive molecules with precisely tailored absorp­tion and emission proper­ties are key enablers for appli­ca­tions in photo­catal­y­sis, green synthe­sis and light-driven energy conver­sion. While spectral tuning is conven­tion­ally achieved by exten­sion of π‑conjugated systems, our research explores an alter­na­tive strat­egy based on donor-accep­tor substi­tu­tion of compact aromatic build­ing blocks, such as single-benzene fluorophores. These provide an ideal platform for inves­ti­gat­ing how electronic struc­ture governs light absorp­tion, excited-state dynam­ics, and emission.

To uncover these relation­ships, we combine quantum chemi­cal simula­tions with methods from digital chemistry, includ­ing high-through­put screen­ing and data-driven struc­ture-property analy­sis. This enables us to eluci­date ultra­fast photo­phys­i­cal processes deter­min­ing fluores­cence and to derive predic­tive design rules for tailor­ing molec­u­lar function. Rather than optimiz­ing individ­ual compounds by trial and error, we aim to estab­lish trans­fer­able princi­ples for the discov­ery of new photoac­tive molecules with targeted optical properties.

In collab­o­ra­tion with synthetic and spectro­scopic partners, theoret­i­cal predic­tions are trans­lated into new molec­u­lar designs and exper­i­men­tally validated. By integrat­ing quantum chemistry, digital chemistry, synthe­sis and spectroscopy, we seek to estab­lish compact molec­u­lar fluorophores as a versa­tile platform for novel light-respon­sive materi­als and selec­tive photo­chem­i­cal transformations.