随着人民生活水平不断提高，人们的生活方式和饮食习惯发生了巨大变化；然而，癌症发病率也随之上升。为了解决这一问题，光动力治疗(PDT)作为一种基于光化学反应的新型非入侵式的癌症治疗方式，近年来得到广泛关注与应用，并取得了显著的成果。PDT 的治疗过程中，光、氧气和光敏剂是三大必不可少的要素。其原理是通过特定波长的光激发后，光敏剂敏化，通过电子转移和能量转移产生具有细胞毒性的活性氧(ROS)，从而对生物体内的肿瘤进行有效地杀伤。传统光敏剂常常因为大的刚性结构导致分子间π-π堆积，导致聚集诱导猝灭(ACQ)效应，进而在聚集状态下 ROS 生成效率降低，严重制约了 PDT 在生物治疗当中的应用。聚集诱导发光(AIE)现象的提出，为突破光敏材料因 ACQ 特性所带来的限制提供了新的思路。具有 AIE性质的光敏剂不仅能在聚集状态下具有较高的荧光发射，还能促进 ROS 的产生，为荧光引导的光动力治疗提供了新思路。此外，在对光动力治疗的研究中，光的组织穿透深度限制是影响 PDT 效果和安全性的另一重要因素，近红外材料能够有效解决穿透性差的问题。因此如何设计具有近红外聚集诱导发光型的高效光敏剂仍然面临着挑战。基于以上考虑本研究论文主要围绕以下两个方面开展工作，具体内容如下：

1. 以蒽醌为母核，分别与三苯胺衍生物和吡啶相连设计合成了具有D-A 型结构的近红外 AIE 光敏剂 MTPAD。三苯胺衍生物的非平面结构以及强电子特性可赋予目标分子 MTPADAIE 性质，又可以增强分子内电荷转移(ICT)效应，实现长波长发射。结合理论计算，对材料 MTPAD 的光物理以及活性氧能力进行了详细研究。结果表明，MTPAD 在近红外区域有最大发射，同时具有较强的 ROS 产生能力。

2. 为了进一步促进单重激发态和三重激发态的隙间窜越(ISC)效率，实现光敏剂高效的 ROS 生成能力，在上一章工作的分子设计思路基础上，以三苯胺为供体(D)，蒽醌和吡啶单元为受体(A)合成有机配体 TPAD，再与金属铱进行配位成功地构筑金属铱配合物 Ir-TPAD。理论计算研究结果表明，由于重原子金属铱的引入，相比配体 TPAD，金属铱配合物 Ir-TPAD 具有更强烈的自旋轨道耦合作用(SOC)和增强的系间窜越(ISC)能力，将有利于 ROS的产生。将 Ir-TPAD 包裹成纳米颗粒，成功在聚集态和细胞内证明了其具有更优异的光动力性能。此外，分子还呈现了较好的线粒体靶向效果，这一发现将为今后开展新型的 AIE 发光材料靶向细胞结构提供新的思路

With the improvement of people's living standards, great changes havetaken place in people's lifestyle and eating habits, while the incidence rate ofcancer has also risen. To address this issue, photodynamic therapy(PDT), as anovel cancer treatment method based on photochemical reactions, has receivedwidespread attention and application in recent years, and has achieved significanttherapeutic results. Light, oxygen, andphotosensitizers which are the three essential elements in the treatment process of PDT. The principle is that the sensitization of photosensitizers by specific wavelengths of light, leading to the production of cytotoxic reactive oxygen species(ROS) through electron and energy transfer, therebyeffectively killing tumors within the organism.Traditionalphotosensitizers often lead to intermolecular π-π stacking due to their large rigidstructure, resulting in aggregation induced quenching(ACQ) effect, whichreduces the efficiency of ROS generation in aggregated state, severely restrictingthe application of PDT in biological therapy. Until the introduction of aggregation-induced emission(AIE) phenomenon, new ideas were provided to break throughthe limitations of photosensitive materials due to their ACQ characteristics. Photosensitizers exhibiting AIE characteristics not only maintain high fluorescence emission in aggregated states but also enhance ROS production, thereby offering new prospects for fluorescence-guided photodynamic therapy.In addition, in thestudy of photodynamic therapy, the depth limitation of light tissue penetration isan important factor affecting the effectiveness and safety of PDT. Near-infrared materials have been effective in addressing these penetration issues.Therefore, the design of efficient photosensitizers with near-infrared aggregation-induced emission remains a significant challenge. Based on these considerations, this research paper focuses on the following two aspects:

1. A near-infrared AIE photosensitizer with a D-A type structure wasdesigned and synthesized, using anthraquinone as the parent nucleus andconnected to triphenylamine derivatives and pyridine, respectively, to synthesizeMTPAD. The non planar structure and strong electronic properties of triphenylamine derivatives can not only give the target molecule MTPAD AIE properties, but also enhance the intramolecular charge transfer (ICT) effect and realize long wavelength emission. Combined with theoretical calculation, the photophysical properties and reactive oxygen capacity of MTPAD were studied in detail. The results show that MTPAD has the maximum emission in the near infrared region, and has strong ROS generation ability.

2. To further enhance the intersystem crossing (ISC) efficiency between singlet and triplet excited states and achieve efficient ROS generation capability of photosensitizers, based on the molecular design ideas from the previous chapter, the organic ligand TPAD was synthesized using triphenylamine as the donor(D) and anthraquinone and pyridine units as the acceptor (A). Subsequently, it was successfully coordinated with metal iridium to form the Ir-TPAD. Theoretical calculations showed that due to the introduction of the heavy atom iridium, compared to the ligand TPAD, Ir-TPAD has a stronger spin-orbit coupling (SOC) and enhanced intersystem crossing (ISC) ability, which will be beneficial for ROS generation. Encapsulating Ir-TPAD into nanoparticles successfully demonstrated its superior photodynamic performance in both aggregated states and within cells. In addition, the molecule also exhibited good mitochondrial targeting effects, which will provide new ideas for developing novel AIE materials targeting cellular structures in the future.

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