Density-functional theory study of iron(III) hydrolysis in aqueous solution

De Abreu HA; Guimaraes L; Duarte HA

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Density-functional theory study of iron(III) hydrolysis in aqueous solution

机译：水溶液中铁（III）水解的密度泛函理论研究

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Fe(III) hydrolysis in aqueous solution has been investigated using density-functional methods (DFT). All possible structures arising from different tautomers and multiplicities have been calculated. The solvation energy has been estimated using the UAHF-PCM method. The hydrolysis free energies have been estimated and compared with the available experimental data. The different hydrolysis species have distinct geometries and electronic structures. We have shown that improvement of theory level in calculating the electronic energy does not necessarily improve the estimated free energies in aqueous solution since the UAHF-PCM is a simple method that neglects specific interactions with the solvent. Therefore, it is important to have the correct balance between theory level used in the electronic calculation and the UAHF-PCM. The PBE/TZVP/UAHF-PCM method has been found to describe correctly the hydrolysis energies of Fe(III), deviating about 3.0 kcal mol(-1) from experimental values.

机译：已使用密度泛函方法（DFT）研究了水溶液中的Fe（III）水解。已经计算了由不同互变异构体和多重性引起的所有可能的结构。已使用UAHF-PCM方法估算了溶剂化能。已经估计了水解自由能，并将其与可用的实验数据进行了比较。不同的水解物质具有不同的几何形状和电子结构。我们已经表明，由于UAHF-PCM是一种简单的方法，可以忽略与溶剂的特定相互作用，因此提高计算电子能的理论水平并不一定会改善水溶液中的估计自由能。因此，重要的是要在电子计算中使用的理论水平与UAHF-PCM之间取得正确的平衡。已发现PBE / TZVP / UAHF-PCM方法正确描述了Fe（III）的水解能，与实验值相差约3.0 kcal mol（-1）。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2006年第24期|共6页
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De Abreu HA; Guimaraes L; Duarte HA;
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POLARIZABLE CONTINUUM MODEL; COMPLETE BASIS-SET; MOLECULAR-DYNAMICS SIMULATION; TRANSITION-METAL CATIONS; AB-INITIO CALCULATIONS; ABSOLUTE PK(A) VALUES; CARBOXYLIC-ACIDS; THERMODYNAMIC CYCLES; ELECTRONIC-STRUCTURE; SOLVATION METHODS;

机译：可极化的连续模型;完整的基础集;分子动力学模拟;过渡金属阳离子;AB初始计算;绝对PK（A）值;羧酸;热力学循环;电子结构;求解;

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Density-functional theory study of iron(III) hydrolysis in aqueous solution

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