Jianfang Cao, Di Wang, Xue Ma, Guilong Wang, Donglei Zhang, Ketong Han, Wen Sun
Donor-acceptor systems for Type-I PDT were designed via DFT/TD-DFT simulations, featuring a charge-transfer-driven triplet-ISC mechanism. The integration of strong POZ/PSeZ donors with a methoxynaphthalene acceptor creates dual S1/S2 CT states (21-69%), triggering Se-enhanced SOC (3.58 cm-1) and efficient triplet-ISC. This simultaneously suppresses T1 energies and drives highly exergonic electron transfer, providing a computational framework for the design of O2˙--generating photosensitizers.