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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Deprotonated Dicarboxylic Acid Homodimers: Hydrogen Bonds and Atmospheric Implications
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Deprotonated Dicarboxylic Acid Homodimers: Hydrogen Bonds and Atmospheric Implications

机译：去质子化的二羧酸均聚物：氢键和大气含义

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Dicarboxylic acids represent an important class of water-soluble organic compounds found in the atmosphere. In this work we are studying properties of dicarboxylic acid homodimer complexes (HO2C(CH2)(n)CO2-[HO2C-(CH2)(n)CO2H], n = 0-12), as potentially important intermediates in aerosol formation processes. Our approach is based on experimental data from negative ion photoelectron spectra of the dimer complexes combined with updated measurements of the corresponding monomer species. These results are analyzed with quantum-mechanical calculations, which provide further information about equilibrium structures, thermochemical parameters associated with the complex formation, and evaporation rates. We find that upon formation of the dimer complexes the electron binding energies increase by 1.3-1.7 eV (30.0-39.2 kcal/mol), indicating increased stability of the dimerized complexes. Calculations indicate that these dimer complexes are characterized by the presence of strong intermolecular hydrogen bonds with high binding energies and are thermodynamically favorable to form with low evaporation rates. Comparison with the previously studied HSO4-[HO2C(CH2)(2)CO2H] complex (J. Phys. Chem. Lett. 2013, 4, 779-785) shows that HO2C(CH2)(2)CO2-[HO2C-(CH2)(2)CO2H] has very similar thermochemical properties. These results imply that dicarboxylic acids not only can contribute to the heterogeneous complexes formation involving sulfuric acid and dicarboxylic acids but also can promote the formation of homogeneous complexes by involving dicarboxylic acids themselves.
机译：二羧酸代表在大气中发现的一类重要的水溶性有机化合物。在这项工作中，我们正在研究二羧酸均二聚体配合物（HO2C（CH2）（n）CO2- [HO2C-（CH2）（n）CO2H]，n = 0-12）的性质，它们是气雾形成过程中潜在的重要中间体。我们的方法是基于来自二聚体复合物的负离子光电子能谱的实验数据以及相应单体种类的最新测量结果。这些结果将通过量子力学计算进行分析，从而提供有关平衡结构，与络合物形成相关的热化学参数以及蒸发速率的更多信息。我们发现，在形成二聚体配合物时，电子结合能增加了1.3-1.7 eV（30.0-39.2 kcal / mol），表明二聚化配合物的稳定性提高了。计算表明，这些二聚体络合物的特征在于存在具有高结合能的强分子间氢键，并且在热力学上有利于以低蒸发速率形成。与先前研究的HSO4- [HO2C（CH2）（2）CO2H]络合物（J. Phys.Chem.Lett.2013，4，779-785）的比较显示，HO2C（CH2）（2）CO2- [HO2C-（ CH2）（2）CO2H]具有非常相似的热化学性质。这些结果暗示二羧酸不仅可以促进涉及硫酸和二羧酸的多相复合物的形成，而且可以通过涉及二羧酸本身来促进均相复合物的形成。

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