系统间交叉
光敏剂
光化学
单线态氧
硫杂蒽酮
激发态
化学
光动力疗法
量子产额
三重态
单重态裂变
人口
单重态
荧光
分子
氧气
有机化学
原子物理学
光致聚合物
光学
单体
物理
人口学
社会学
聚合物
作者
Pandiyan Sivasakthi,Pralok K. Samanta
标识
DOI:10.1021/acs.jpca.3c05780
摘要
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.
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