光敏剂
密度泛函理论
光动力疗法
含时密度泛函理论
激发态
光漂白
化学
光化学
双光子激发显微术
吸收(声学)
双光子吸收
荧光
材料科学
计算化学
原子物理学
物理
光学
有机化学
复合材料
激光器
作者
Wenping Xue,Wei-Bo Cui,Feng-Yi Sun,Hui Li,Jing‐Fu Guo,Xue-Li Hao,Ai‐Min Ren
标识
DOI:10.1016/j.dyepig.2023.111283
摘要
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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