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划分在o-nitrofuran和o-nitrothiophene中释放的NO的漫游和非漫游途径

Sumitra Singh¹, Supriyo Santra², Shaivi Kesari¹

¹Department of Chemistry, Indian Institute of Technology Bombay, Mumbai 400076, India. naresh@chem.iitb.ac.in.

Chemical communications (Cambridge, England)

|December 23, 2025

概括

研究人员通过实验区分了二氧化 (NO2) 漫游和氧化释放的氧化 (NO) 释放途径. 该研究使用了o-nitrofuran和o-nitrothiophene,详细说明了每个途径的能量值.

科学领域:

摄影化学的使用.
化学动力学化学动力学
计算化学计算化学

背景情况:

氧化物 (NO) 从酸芳香物中释放,在各种化学过程中至关重要.
了解NO释放的机制,如漫游和氧齐里丁通路,是控制这些反应的关键.
之前的研究经常使用酸,需要使用替代分子进行探索.

研究的目的:

为了实验性地区分NO2漫游和oxaziridine路径的NO释放.
研究激发能在确定哪个路径占主导地位方面的作用.
将实验结果与量子化学计算进行比较.

主要方法:

使用可调节的紫外线激发的o-nitrofuran和o-nitrothiophene的光解.
测量NO转换能量分布作为激发能量的函数.
量子化学计算 (例如,DFT) 来建模反应路径和能量障碍.

主要成果:

通过使用o-nitrofuran和o-nitrothiophene成功地划分了NO2漫游和oxaziridine通路.
确定了4.66 eV的值激发能量,区分了两个路径.
量子化学计算支持了实验结果,将漫游路径 (4.89 eV) 放在能量上方的氧化路径 (4.50 eV).

结论:

这项研究提供了明确的实验证据,表明NO2漫游和oxaziridine在NO释放中具有明显的机制.
刺激能量是控制主导反应途径的关键因素.
计算化学有效地补充实验数据,阐明复杂的光化学机制.

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