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Updated: Jun 30, 2026

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Electroactive Polymer Nanoparticles Exhibiting Photothermal Properties
Published on: January 8, 2016
来自OH的氧过氧酸盐和酸盐启动了异二烯的反应
Dan Zhang1, Renyi Zhang, Jiho Park
1Contribution from the Department of Atmospheric Sciences, Texas A&M University, College Station 77843, USA.
Journal of the American Chemical Society
|August 9, 2002
概括
氧过氧基与NO的反应形成氧过氧酸盐 (ROONO) 和酸盐 (RONO2). ROONO到RONO2的异构化是外热的,影响了热层化学.
科学领域:
- 大气化学 大气化学
- 化学动力学 化学动力学
- 计算化学计算化学
背景情况:
- 氧过氧基 (RO(2) 与氧化 (NO) 的反应是热层化学中的一个关键过程.
- 这种反应影响臭氧的形成和氧化 (NOx) 的去除.
研究的目的:
- 研究由OH-异烯反应产生的氧过氧酸盐 (ROONO) 和酸盐 (RONO2) 的形成途径.
- 确定ROONO形成和同质化到RONO2.2的能量和动力学.
主要方法:
- 使用了密度函数理论 (DFT) 和ab initio理论.
- 变量RRKM/主方程 (vRRKM/ME) 形式主义被用于速率常数计算.
- 规范的变化过渡状态理论被应用到研究反应通道.
主要成果:
- 对于ROONO形成的结合能量在20-22kcalmol (-1) 之间.
- 对于ROONO到基 (RO) 和NO2的结合解离能量在6-9 kcal mol (-1) 之间.
- ROONO 到 RONO2 的异构化是外热的 (22-28 kcal mol(-1)) 具有无障碍的入口和出口通道,用于 RO(2) -NO 反应.
结论:
- 对于ROONO形成的计算速率常数在3x10(-12) 和2x10(-11) cm3分子(-1) s(-1) 之间.
- vRRKM/ME分析表明激发的ROONO的稳定性可以忽略不计.
- 该研究详细评估了ROONO对RONO2的异构,这对于大气模型至关重要.
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