碳素原子对氧和硫脱位异构的系统间交叉运动常数的影响
Wichien Sang-Aroon1, Marta Erminia Alberto2, Marirosa Toscano2
1Department of Chemistry, Faculty of Engineering, Rajamangala University of Technology Isan, Khon Kaen, Thailand.
Journal of computational chemistry
|February 16, 2024
概括
在氨酸环中用氧或硫取代,可以增强它们的光物理特性. 这种修改,特别是硫,促进了对潜在的光动力学治疗应用的高效单元-三元交叉系统交叉.
科学领域:
- 计算化学的计算化学
- 光物理学的光学物理学
- 材料科学 材料科学 材料科学
背景情况:
- 氨酸衍生物在光动力学疗法 (PDT) 中至关重要.
- 调节它们的光物理性质是优化PDT疗效的关键.
- 传统方法通常涉及重原子,这可能有缺点.
研究的目的:
- 为了研究二替代环中用氧或硫取代原子的效果.
- 探索这些替代物如何调节关键光物理性质.
- 评估开发没有重原子的新型PDT剂的潜力.
主要方法:
- 密度函数理论 (DFT) 的计算.
- 电子刺激的时间依赖密度函数理论 (TDDFT).
- 分析结构参数,激发能,旋转轨道合 (SOC) 和非辐射系统间运动常数.
主要成果:
- 基替代 (氧和硫) 显著增加了旋转轨道合 (SOC).
- 硫的替代导致计算的非辐射动力常数,表明高效的单元-三元跨系统交叉.
- 光物理特性通过用 chalcogens 取代来有效调节.
结论:
- 用氧或硫取代是一种可行的策略,可以调整氨酸的光物理性质.
- 含硫的氨酸对高效的系统间交叉有希望,这与光动力学疗法有关.
- 这种方法为开发基于氨酸的先进光敏剂提供了重原子结合的替代方案.
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