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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Hydrogen-Bonding Interaction in Molecular Complexes and Clusters of Aerosol Nucleation Precursors
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Hydrogen-Bonding Interaction in Molecular Complexes and Clusters of Aerosol Nucleation Precursors

机译：气溶胶成核前体分子复合物和簇中的氢键相互作用。

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摘要

Complexes and clusters bridge the gap between molecular and macroscopic levels by linking individual gaseous molecules to newly formed nanoparticles but the driving forces and mechanism for the formation of complexes and clusters in the atmosphere are not well understood. We have performed ab initio and density functional quantum chemical calculations to elucidate the role of organic acids in the formation of complexes with common atmospheric nucleating precursors such as sulfuric acid, water, and ammonia, A central feature of the complexes is the presence of two hydrogen bonds. Organic acid—sulfuric acid complexes show one strong and one medium-strength hydrogen bond whereas the corresponding hydrogen bonds in organic acid—ammonia complexes are characterized as medium-strength and weak. The formation of strong hydrogen bonds in organic acid—sulfuric acid complexes is explained by the well-established resonance-assisted hydrogen bonding theory. Organic acid—sulfuric acid and organic acid—organic acid complexes possess the largest binding energies among the homomolecular and heteromolecular dimers, about 18 kcal mol~(-1) from the composite theoretical methods. Topological analysis employing quantum theory of atoms in molecules (QTAIM) shows that the charge density and the Laplacian at bond critical points (BCPs) of the hydrogen bonds of the organic acid—sulfuric acid complex (e.g., benzoic acid—sulfuric acid and cis-pinonic acid—sulfuric acid) are 0.07 and 0.16 au, respectively, which falls in or exceeds the range of one strong and one medium-strength hydrogen bonding criteria.
机译：复合物和团簇通过将单个气态分子连接到新形成的纳米颗粒上，在分子水平和宏观水平之间架起了桥梁，但人们对大气中形成复合物和团簇的驱动力和机理尚不甚了解。我们已经进行了从头算和密度泛函量子化学计算，以阐明有机酸在与常见的大气成核前体（例如硫酸，水和氨）形成的配合物中的作用，该配合物的主要特征是存在两个氢债券。有机酸-硫酸配合物显示出一个强和一个中等强度的氢键，而有机酸-氨配合物中对应的氢键被表征为中等强度和弱。众所周知的共振辅助氢键理论解释了有机酸-硫酸配合物中强氢键的形成。有机酸-硫酸和有机酸-有机酸的配合物在同分子和异分子二聚体中具有最大的结合能，根据复合理论方法约为18 kcal mol〜（-1）。使用分子中原子的量子理论进行的拓扑分析（QTAIM）显示，有机酸-硫酸配合物（例如苯甲酸-硫酸和顺式-氢键）的氢键的电荷密度和键临界点处的Laplacian酸（硫酸）分别为0.07和0.16 au，落在或超过一种强氢键和一种中等强度氢键的标准范围。

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