The study of a macromolecule derived from DPP and triphenylamine, (DPP-BisTPA) by computational chemistry, its synthesis by direct arylation, optical characterization (UV-Vis and fluorescence) and electrochemistry (cyclic voltammetry), as well as its evaluation as a generator of reactive oxygen species indirectly, through the degradation of uric acid. The results obtained by DFT using B3LYP/6-31G (d, p) and TD-DFT using CAM-B3LYP/6-31G (d, p) reveal values of energy levels of the first singlet and triplet excited state that indicate a possible intersystem crossover and the possible generation of reactive oxygen species by a type I mechanism. The compound presents an absorption region within the phototherapeutic window. The electrochemical bandgap is 1.64 eV which suggests a behavior as a semiconductor. DPP-BisTPa were processed as hemispherical nanoparticles with a size around 100 nm, and NPOs were evaluated as a photosensitizer with a ROS generation yield of 4% using a photodynamic therapy flashlight as the light source.

Graphical Abstract

中文翻译：

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用于 DAD 架构光动力治疗的潜在 DPP 衍生光敏剂的合成和光物理性质评估

通过计算化学研究由 DPP 和三苯胺衍生的大分子 ( DPP-BisTPA )、直接芳基化合成、光学表征（紫外-可见和荧光）和电化学（循环伏安法），以及作为发生器的评估通过尿酸的降解间接消除活性氧。使用 B3LYP/6-31G (d, p) 的 DFT 和使用 CAM-B3LYP/6-31G (d, p) 的 TD-DFT 获得的结果揭示了第一单重态和三重态激发态的能级值，表明可能存在系统间交叉和可能通过 I 型机制产生活性氧。该化合物在光疗窗口内呈现出吸收区域。电化学带隙为 1.64 eV，这表明其具有半导体的行为。将DPP-BisTPa加工为尺寸约为 100 nm 的半球形纳米颗粒，并使用光动力治疗手电筒作为光源，评估 NPO 作为光敏剂，ROS 生成率为 4%。

图形概要