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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >What Is Required for Highly Oxidized Molecules To Form Clusters with Sulfuric Acid?
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What Is Required for Highly Oxidized Molecules To Form Clusters with Sulfuric Acid?

机译：高度氧化分子需要与硫酸形成簇所需的内容是什么？

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摘要

We have studied the specific requirements of a given neutral organic molecule to act as a stabilizer in sulfuric acid induced new particle formation. Based on an analysis of the reaction Gibbs free energies between simple functional groups and sulfuric acid, carboxylic acid groups are identified to show the strongest hydrogen bonding interaction with sulfuric acid. The free energy associated with the hydrogen bonding between sulfuric acid and 14 different carboxylic acids of atmospheric relevance reveal that the binding strength is very dependent on the ability of sulfuric acid to form an additional hydrogen bond via its vacant S-OH group to a gamma-carbonyl group in the organic molecule. Extending the analysis to monoterpene oxidation products and further to large dimer esters, we identify the following necessary criteria for a given organic oxidation product to efficiently stabilize sulfuric acid clustering: (1) weak or no intramolecular hydrogen bonds in the isolated monomer; (2) more than two carboxylic acid groups. As a proof of concept we show that these requirements correspond to the docking of a sulfuric acid molecule between two non-interacting carboxylic acid groups in the organic molecule. These findings suggests that, for a given organic oxidation product to participate in the initial steps in new particle formation involving sulfuric acid, very distinct molecular features are required.
机译：我们研究了给定中性有机分子的具体要求，以充当硫酸诱导的新颗粒形成的稳定剂。基于对反应的分析，简单官能团和硫酸之间的自由能，鉴定羧酸基团以显示与硫酸最强的氢键相互作用。与硫酸和14种不同羧酸之间的氢键相关的自由能揭示了结合强度非常依赖于硫酸的能力，通过其空气的S-OH基团形成额外的氢键到γ-有机分子中的羰基。将分析延伸到单萜氧化产物并进一步向大聚二聚体酯，我们确定了对给定有机氧化产物的以下必要标准，以有效地稳定硫酸聚类：（1）弱或没有分离的单体中的分子内氢键; （2）两种以上的羧酸基团。作为概念证明，我们表明这些要求对应于有机分子中的两个非相互作用羧酸基团之间的硫酸分子的对接。这些发现表明，对于给定的有机氧化产物参与涉及硫酸的新颗粒形成中的初始步骤，需要非常不同的分子特征。

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