在不同pH条件下的尿酸福井功能分析的半经验方法
Roberto E Fontanini1, Roberto Flores-Moreno1, Bernardo A Zúñiga-Gutiérrez1
1Departamento de Química, Universidad de Guadalajara, Blvd. Marcelino García Barragán 1421, Guadalajara Jal. C. P, 44430 Mexico.
The journal of physical chemistry. A
|September 26, 2023
概括
这项研究揭示了pH值如何影响尿酸.
科学领域:
- 计算化学是一种计算化学.
- 物理化学 物理化学
- 生物化学 生物化学
背景情况:
- 尿酸的反应性取决于pH值.
- 了解电子转移机制至关重要.
- 淘米化在尿酸的行为中起着重要作用.
研究的目的:
- 为了确定尿酸在电子转移反应中的区域选择性.
- 为了研究pH值对尿酸电子特性的影响.
- 为了探索 tautomerization 和deprotonation 之间的关系.
主要方法:
- 分析福井函数的第一原理计算.
- 对pKa值的实验性确定.
- 计算分体化和电子结合能量的计算.
主要成果:
- 尿酸的两种单性物种同样具有相关性.
- 淘米化并不介于去质子化.
- 一种新的方法绘制了pH对电子转移区域选择性的影响.
结论:
- pH 显著影响尿酸的电子转移区域选择性.
- 拟议的福岛函数与pH图表对于分析pH受影响系统是有效的.
- 这两种单阳离子物种都至关重要,它们在无质子环上有所不同.
相关概念视频
Composition of Polyprotic Acid Solutions as a Function of pH
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Polyprotic acids of the type H2M constitute two ionizable protons. As a result, on titration with a base, they exhibit two equivalence points in the titration curve. During titration, the species H2M, HM−, and M2− will be present in the solution at different points. The fractions of H2M, HM−, and M2− present at the various instances of the titration are denoted by α0, α1, and α2, respectively.
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Polyprotic Acids
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Acids are classified by the number of protons per molecule that they can give up in a reaction. Acids such as HCl, HNO3, and HCN that contain one ionizable hydrogen atom in each molecule are called monoprotic acids. Their reactions with water are:
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Acid–Base Equilibria: Activity-Based Definition of pH
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For an ideal solution, the pH is defined as the negative logarithm of the hydrogen ion concentration. For a non-ideal solution, an accurate measurement of the pH must consider the negative logarithm of the hydrogen ion activity rather than concentration. In such a solution, the pH can be more accurately defined as the negative logarithm of a product of the hydrogen ion concentration and its activity coefficient.
In solutions of very low ionic strength—for example, pure water—the...
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Titration of Polyprotic Acids with a Strong Base
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Titration of a polyprotic acid, which contains multiple ionizable protons, involves distinct dissociation steps, each with its own dissociation constant (Ka). Each successive Ka is weaker than the previous one. In the titration of a polyprotic acid like sulfurous acid with a strong base such as sodium hydroxide, the base first neutralizes the initial ionizable proton, forming an intermediate species (e.g., hydrogen sulfite ions). This step's titration curve resembles that of a weak...
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Titration of a Weak Acid with a Weak Base
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Weak acids and bases do not undergo dissociation completely, and titrations between these two are rarely studied. When such studies are performed, say, for the titration of a weak acid with a weak base, the titration curve plots the change in pH as a function of the volume of base added. Take the titration of acetic acid with ammonia, for instance. During the titration, these two species form ammonium acetate and water, but the pH change is slow and gradual.
As a result, there is no simple...
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