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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Spectroscopy of hydrothermal solutions 18: pH-Dependent kinetics of itaconic acid reactions in real time
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Spectroscopy of hydrothermal solutions 18: pH-Dependent kinetics of itaconic acid reactions in real time

机译：水热溶液的光谱学18：衣康酸反应的实时pH依赖动力学

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摘要

The kinetics of decarboxylation of the #alpha#-substituted acrylic acid itaconic acid were analyzed at 280-330 deg C, 275 bar, and solution pH_(25) = 0.8-5.75 using an FTIR spectroscopy flor reactor. As the pH was increased, the observed rate constant initially decreased to a minimum at pH_(25) = 1.82, then increased and reached its maximum at pH_(25) = 3.75, and then decreased again up to the limit of study at pH_(25) = 5.75. The decarboxylation rate depends on the molecular form of itaconic acid in the order of itaconate monoanion > protonated itaconic acid > neutral itaconic acid approx= itaconate dianion. Insight into possible reasons for this trend was obtained from geometry-optimized structures using density functional theory with the B3LYP method at the 6-31+G~* level.
机译：使用FTIR光谱弗洛尔反应器在280-330℃，275 bar和pH_（25）= 0.8-5.75的溶液下分析了＃alpha＃取代的丙烯酸衣康酸的脱羧动力学。随着pH的升高，观察到的速率常数最初在pH_（25）= 1.82时降低到最小值，然后在pH_（25）= 3.75时升高并达到最大值，然后再次降低直至达到pH_（ 25）= 5.75。脱羧速率取决于衣康酸的分子形式，依次为衣康酸单阴离子＞质子化衣康酸＞中性衣康酸＝衣康酸二阴离子。使用密度泛函理论和B3LYP方法，在6-31 + G〜*的水平上，通过几何优化结构，了解了这种趋势的可能原因。

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