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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Carboxylic Acid Catalyzed Hydration of Acetaldehyde
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Carboxylic Acid Catalyzed Hydration of Acetaldehyde

机译：羧酸催化的乙醛水合

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Electronic structure calculations of the pertinent stationary points on the potential energy surface show that carboxylic acids can act effectively as catalysts in the hydration of acetaldehyde. Barriers to this catalyzed process correlate strongly with the pK(a) of the acid, providing the potential to provide the predictive capacity of the effectiveness of carboxylic acid catalysts. Transition states for the acid-catalyzed systems take the form of pseudo-six-membered rings through the linear nature of their hydrogen bonds, which accounts for their relative stability compared to the more strained direct and water-catalyzed systems. When considered as a stepwise reaction of a dimerization followed by reaction/complexation, it is likely that collisional stabilization of the prereactive complex is more likely than reaction in the free gas phase, although the catalyzed hydration does retain the potential to proceed on water surfaces or in droplets. Lastly, it is observed that postreactive diol-acid complexes are significantly stable (similar to 12-17 kcal/mol) relative to isolated products, suggesting the possibility of long-lived hygroscopic species that could act as a seed molecule for condensation of secondary organic aerosols.
机译：对势能表面上相关固定点的电子结构计算表明，羧酸可以有效地充当乙醛水合的催化剂。该催化过程的障碍与酸的pK（a）密切相关，提供了提供预测羧酸催化剂有效性的潜力。酸催化体系的过渡态通过其氢键的线性性质采取伪六元环的形式，这与较紧张的直接和水催化体系相比，具有相对的稳定性。当被认为是二聚反应的逐步反应，然后是反应/络合反应时，尽管在催化反应的水合过程中确实保留了在水表面或水中进行反应的潜能，但预反应络合物的碰撞稳定性可能比在游离气相中的反应更稳定。在飞沫中最后，观察到相对于分离的产物，反应后的二醇-酸络合物相对于分离产物而言具有显着的稳定性（类似于12-17 kcal / mol），这表明存在长寿命的吸湿性物种可能充当第二有机有机物缩合的种子分子的可能性。气溶胶。

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