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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Production and Fate of C-4 Dihydroxycarbonyl Compounds from Isoprene Oxidation
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Production and Fate of C-4 Dihydroxycarbonyl Compounds from Isoprene Oxidation

机译：异戊二烯氧化生产C-4二羟基羰基化合物的命运

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Isoprene epoxydiols (IEPOX) are formed in high yield as second-generation products of atmospheric isoprene oxidation in pristine (low-NO) environments. IEPOX has received significant attention for its ability to form secondary organic aerosol, but the fate of IEPOX in the gas phase, and those of its oxidation products, remains largely unexplored. In this study, three dihydroxycarbonyl compounds with molecular formula of C4H8O3, putative products of IEPOX oxidation, are synthesized to determine their isomer-specific yields from IEPOX. We find that 3,4-dihydroxy-2-butanone (DHBO) comprises 43% and 36% of the products from cis- and trans-beta-IEPOX, respectively, and is by far the most abundant C4H8O3 dihydroxycarbonyl compound produced by this mechanism. OH is found to react with DHBO with a rate coefficient of 1.10 x 10(-11) cm(3) molecule(-1) s(-1) at 297 K, forming two hydroxydicarbonyl compounds that share the molecular formula C4H6O3 with unitary yield. The results of this study are compared with field observations and used to propose a multigenerational mechanism of IEPOX oxidation. Finally, global simulations using GEOS-Chem, a chemical transport model, show that the C4H8O3 dihydroxycarbonyl compounds and their oxidation products are widespread in the atmosphere and estimate annual global production of C4H8O3 dihydroxycarbonyls to be 54 Tg y(-1), primarily as DHBO.
机译：异戊二烯环氧二醇（IEPOX）以高产率形成，是原始（低NO）环境中大气异戊二烯氧化的第二代产物。 IEPOX因其形成二次有机气溶胶的能力而受到了广泛的关注，但是IEPOX在气相中以及其氧化产物的命运仍未得到充分的探索。在这项研究中，合成了三种分子式为C4H8O3的二羟基羰基化合物（IEPOX氧化的推定产物），以确定它们从IEPOX的异构体特异性收率。我们发现3,4-二羟基-2-丁酮（DHBO）分别占顺式和反式-β-IEPOX产物的43％和36％，并且是迄今为止通过这种机理产生的最丰富的C4H8O3二羟基羰基化合物。发现OH与DHBO在297 K下以1.10 x 10（-11）cm（3）分子（-1）s（-1）的速率系数反应，形成两个分子式为C4H6O3的羟基二羰基化合物，单价收率。这项研究的结果与现场观察进行了比较，并提出了IEPOX氧化的多代机理。最后，使用化学传递模型GEOS-Chem进行的全球模拟表明，C4H8O3二羟基羰基化合物及其氧化产物广泛分布在大气中，估计C4H8O3二羟基羰基的年全球产量为54 Tg y（-1），主要为DHBO。 。

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