Capture of the Sulfur Monoxide–Hydroxyl Radical Complex (•OH···OS),Journal of the American Chemical Society

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Capture of the Sulfur Monoxide–Hydroxyl Radical Complex (•OH···OS)
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2020-01-15 , DOI: 10.1021/jacs.9b12152
Changyun Chen ₁ , Bo Lu ₁ , Xiaofang Zhao ₁ , Weiyu Qian ₁ , Jie Liu ₁ , Tarek Trabelsi ₂ , Joseph S Francisco ₂ , Jie Qin ₃ , Jun Li ₃ , Lina Wang ₄ , Xiaoqing Zeng _{1,

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Affiliation

The elusive hydrogen-bonded sulfur monoxide-hydroxyl radical complex (•OH···OS), a missing intermediate in the atmospheric chemistry of sulfur dioxide, has been generated in the 266 nm laser photolysis of the atmospheric relevant sulfinyl radical HOSO• in cryogenic Ar-matrices. In addition to the IR spectroscopic characterization with deuteration, its thermal conversion to HOSO• with an activation barrier of 0.330.11 kcal mol-1 (cal. 0.32 kcal mol-1, CCSD(T)-F12a/AVTZ) in the temperature range of 15.0-21.0 K and a H/D kinetic isotope effect (KIE) of 2.4 at 16.0 K have been observed.

中文翻译：

一氧化硫-羟基自由基复合物（•OH···OS）的捕获

难以捉摸的氢键一氧化硫-羟基自由基复合物 (•OH···OS) 是二氧化硫大气化学中缺失的中间体，它是在低温下大气相关亚磺酰基自由基 HOSO• 的 266 nm 激光光解中产生的。矩阵。除了用氘进行红外光谱表征外，其热转化为 HOSO• 的活化势垒为 0.330.11 kcal mol-1 (cal. 0.32 kcal mol-1, CCSD(T)-F12a/AVTZ) 在温度范围内已观察到 15.0-21.0 K 和 2.4 的 H/D 动力学同位素效应 (KIE) 在 16.0 K。

更新日期：2020-01-15

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