Exploring Thioxanthone Derivatives as Singlet Oxygen Photosensitizers for Photodynamic Therapy at the Near-IR Region,The Journal of Physical Chemistry A

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Exploring Thioxanthone Derivatives as Singlet Oxygen Photosensitizers for Photodynamic Therapy at the Near-IR Region
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2023-10-11 , DOI: 10.1021/acs.jpca.3c05780
Pandiyan Sivasakthi ₁ , Pralok K Samanta ₁

Affiliation

In the lowest excited triplet state, the excited photosensitizer reacts with tissue oxygen and forms reactive oxygen species (ROS), which kills tissue cells in photodynamic therapy (PDT). Metal-free thio-based pure organic molecules and analogous nucleobases can be used as photosensitizers for PDT applications. Using quantum chemical methods, we studied one- and two-photon optical absorptions, fluorescence, and other excited-state properties of substituted thioxanthone derivatives for their potential as photosensitizers for PDT. Our calculated values were compared with the available experimental data. The calculation of the intersystem crossing rate constant for these photosensitizers explains the high quantum yield of the formation of ROS, as reported experimentally. The excited triplet-state population of the photosensitizer occurs through the ¹π–π* → ³n−π* channel of intersystem crossing and increases in the presence of halogen substitution.

中文翻译：

探索噻吨酮衍生物作为近红外区域光动力治疗的单线态氧光敏剂

在最低激发三重态下，激发的光敏剂与组织氧发生反应，形成活性氧（ROS），从而在光动力疗法（PDT）中杀死组织细胞。不含金属的硫基纯有机分子和类似的核碱基可用作 PDT 应用的光敏剂。使用量子化学方法，我们研究了取代的噻吨酮衍生物的一光子和双光子光学吸收、荧光和其他激发态特性，以了解它们作为 PDT 光敏剂的潜力。我们的计算值与可用的实验数据进行了比较。根据实验报道，这些光敏剂的系间穿越速率常数的计算解释了 ROS 形成的高量子产率。光敏剂的激发三重态布居通过系间窜越的¹ π–π* → ³ n−π* 通道发生，并在卤素取代的存在下增加。

更新日期：2023-10-11

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