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Selenium-enhanced triple-ISC in computationally engineered methoxynaphthalene-Aza-BODIPYs for Type-I photosensitizer
Jianfang Cao1,2, Di Wang1, Xue Ma1
1School of Chemical Engineering, Ocean and Life Sciences, Dalian University of Technology, Panjin Campus, Panjin, 124221, China. caojf@dlut.edu.cn.
Chemical Communications (Cambridge, England)
|September 22, 2026
Abstract:
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.