Exploring the hydrogen-bonded interactions of vanillic acid with atmospheric bases: a DFT study

IF 2.1 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Structural Chemistry Pub Date : 2024-03-14 DOI:10.1007/s11224-024-02307-3

Thainnar Sales de Oliveira, Angsula Ghosh, Puspitapallab Chaudhuri

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Abstract

Hydrogen-bonded interactions of organic acids play crucial role in many chemical and biochemical processes vital for life’s maintenance. They are important as well in the context of secondary aerosol formation in the atmosphere. In the present work, we study the nature of hydrogen-bonded acid–base interactions present in the binary clusters of vanillic acid, a natural phenolic compound found in various plants and also observed in Amazonian aerosol, with common atmospheric bases such as ammonia and methylamines (mono-, di-, and tri-methylamine). Detailed and systematic quantum-chemical DFT calculations have been performed to analyze the structural, energetic, electrical, and spectroscopic properties of the clusters. The presence of strong intermolecular hydrogen-bonds and large binding electronic energies indicates that vanillic acid interacts strongly with atmospheric molecules. Scattering intensities of radiation (Rayleigh activities) are found to increase with cluster formation. The changes in binding free energy and enthalpy of formation of the vanillic acid-ammonia/amine binary clusters at lower temperatures demonstrate increased thermodynamical stability.

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探索香草酸与大气碱的氢键相互作用：一项 DFT 研究

有机酸的氢键相互作用在许多对维持生命至关重要的化学和生化过程中发挥着关键作用。它们对大气中二次气溶胶的形成也很重要。在本研究中，我们研究了香草酸与氨和甲基胺（一甲胺、二甲胺和三甲胺）等常见大气碱的二元簇中氢键酸碱相互作用的性质，香草酸是一种存在于多种植物中的天然酚类化合物，在亚马逊气溶胶中也被观测到。我们进行了详细而系统的量子化学 DFT 计算，以分析这些团簇的结构、能量、电学和光谱特性。分子间强氢键和大结合电子能的存在表明香草酸与大气分子有强烈的相互作用。研究发现，辐射的散射强度（瑞利活度）会随着团簇的形成而增加。香草酸-氨/胺二元簇在较低温度下的结合自由能和形成焓的变化表明热力学稳定性增强。

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来源期刊

Structural Chemistry 化学-化学综合

CiteScore

3.80

自引率

11.80%

发文量

227

审稿时长

3.7 months

期刊介绍： Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry. We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.