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通过功能化碳量子点释放NO的机械洞察:DFT研究

Henrique Rodrigues Souza-Silva¹, Orisson Ponce Gomes¹, João Pedro Dionizio¹

¹São Paulo State University (UNESP), Graduate Program in Materials Science and Technology (POSMAT), Bauru, SP 17033-360, Brazil.

|November 17, 2025

概括

与氨酸功能化的碳量子点 (CQD) 能够在暴露于光线时控制氧化物 (NO) 的释放. 这项研究揭示了原子化机制,显示了氨酸脱和兴奋状态驱动NO释放,这对于生物医学应用至关重要.

科学领域:

纳米材料科学科学纳米材料科学
计算化学计算化学
生物医学工程生物医学工程

背景情况:

碳量子点 (CQD) 被探索为光响应氧化 (NO) 交付.
了解光解机制和功能化效应对于合理设计至关重要.

研究的目的:

阐明在可见光下从功能化的CQD释放NO的原子化机制.
研究CQD功能化和生理pH在NO释放中的作用.

主要方法:

使用密度函数理论 (DFT) 和时间依赖的DFT (TD-DFT) 计算.
一个模型系统 (CQD_CA ^CYS+TPP···NO) 被系统地调查.
探测了基态反应,质子化效应和兴奋状态属性.

主要成果:

半氨酸去质子化对于S-NO键的形成至关重要.
一个低能量的SNO局部兴奋状态与n → π*字符驱动光诱导电子转移.
该系统在生理pH值下保持稳定,但在非常酸性条件下会变得不稳定.

结论:

建立了从功能化的CQD中诱导光 NO 释放的机制框架.
这些发现澄清了CQD,氨酸,TPP和NO部分的协同作用.
提供了用于生物医学应用的先进CQD平台的工程原理.

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