Abstract
Two-photon photodynamic therapy (TP-PDT) plays a critical role of in cancer treatment due to its deep penetration into tissue and low photobleaching effect. In this paper, density functional theory (DFT) and time-dependent density functional theory (TDDFT) are used to calculate the one and two-photon absorption properties, spin-orbit coupling constants, triplet excited state lifetimes and type I/II mechanisms of Pt(II) complexes and two designed Pd(II) complexes. The results reveal that all complexes meet the standard of photosensitizer. More importantly, the designed Pd(II) complex 3 possesses both large two-photon absorption cross section up to 134.5 GM and long triplet excited state lifetime of 85.5 μs. It is expected that the inexpensive Pd(II) complex will replace the reported Pt(II) complexes as an effective two-photon absorption photosensitizer, which will provide some guidance for the design and synthesis of novel photosensitizers experimentally.
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