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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Complexes of Hydroperoxyl Radical with Glyoxal, Methylglyoxal, Methylvinyl Ketone, Acrolein, and Methacrolein: Possible New Sinks for HO_2 in the Atmosphere?
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Complexes of Hydroperoxyl Radical with Glyoxal, Methylglyoxal, Methylvinyl Ketone, Acrolein, and Methacrolein: Possible New Sinks for HO_2 in the Atmosphere?

机译：氢过氧自由基与乙二醛，甲基乙二醛，甲基乙烯基酮，丙烯醛和甲基丙烯醛的配合物：在大气中可能有新的HO_2水槽？

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摘要

Structures and energetics of complexes of HO_2 with glyoxal, methylglyoxal, methylvinyl ketone, and methacrolein have been calculated using density functional theory. The hydroperoxy radical was found to form strong hydrogen bonds with glyoxal, methylglyoxal, methylvinyl ketone, acrolein, and methacrolein. Binding energies D_o for these complexes were as high as 10.9 kcal mol~(-1) for HO_2-methylvinyl ketone. Vibrational frequencies are presented for monomers and complexes. Equilibrium constants for the formation of some of these complexes are also calculated. As a result, it is predicted that the strongest of these complexes, the hydroperoxy radical-methylvinyl ketone complex, should exist in the atmosphere under certain conditions.
机译：利用密度泛函理论计算了HO_2与乙二醛，甲基乙二醛，甲基乙烯基酮和甲基丙烯醛的配合物的结构和能级。发现氢过氧自由基与乙二醛，甲基乙二醛，甲基乙烯基酮，丙烯醛和甲基丙烯醛形成强氢键。这些配合物的结合能D_o与HO_2-甲基乙烯基酮的结合能D_o高达10.9kcal mol〜（-1）。给出了单体和配合物的振动频率。还计算了形成某些这些配合物的平衡常数。结果，据预测，在某些条件下，这些络合物中最强的氢过氧自由基-甲基乙烯基酮络合物应存在于大气中。

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