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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Hydration of Simple Carboxylic Acids from Infrared Spectra of HDO and Theoretical Calculations
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Hydration of Simple Carboxylic Acids from Infrared Spectra of HDO and Theoretical Calculations

机译：HDO红外光谱分析简单羧酸的水合反应及理论计算

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摘要

The hydration of carboxylic acids in dilute aqueous solutions is important for our understanding of their functioning in the biochemical context. Here we apply vibrational spectra of HDO isotopi-cally diluted in H2O to study this phenomenon, using the difference spectra method for analysis and interpretation of the results. The spectra of HDO affected by formic, acetic, and propionic acid display characteristic component bands, significantly red-shifted from the bulk HDO band position. The appearance of these component bands is linked with isotopic substitution on the carboxylic acid molecule, which forms a short and strong hydrogen bond with a water molecule. Additionally, a chargeseparation due to the proton transfer in the neutral form of the complex leading to a contact ion pair formation maybe inferred from the affected HDO spectra. Apart from the contraction of the principal acid-water hydrogen bond, it results in other major structural changes in the hydration shell, as revealed by density functional theory (DFT) calculations of optimal geometries of aqueous clusters of the studied acids.
机译：稀水溶液中羧酸的水合对于我们理解其在生化环境中的功能非常重要。在这里，我们使用同位素光谱法在水中稀释了HDO的振动光谱来研究这种现象，并使用差异光谱法对结果进行分析和解释。受甲酸，乙酸和丙酸影响的HDO光谱显示出特征成分谱带，该谱带从整体HDO谱带位置显着红移。这些组分带的出现与羧酸分子上的同位素取代有关，后者与水分子形成短而强的氢键。另外，可以从受影响的HDO光谱推断由于质子以络合物的中性形式转移导致的电荷分离，从而导致形成接触离子对。除了主要的酸-水氢键的收缩以外，它还导致水合壳的其他主要结构变化，这是由所研究酸的水团簇的最佳几何形状的密度泛函理论（DFT）计算所揭示的。

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