DFT Quantum-Chemical Study of the Hydrolysis Products of Fe(II) and Fe(III) Aqua-Complexes

N. S. Panina; A. N. Belyaev; A. V. Eremin

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DFT Quantum-Chemical Study of the Hydrolysis Products of Fe(II) and Fe(III) Aqua-Complexes

机译：Fe（II）和Fe（III）水络合物水解产物的DFT量子化学研究

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The quantum-chemical DFT calculations of thermodynamic characteristics of the reactions of formation of binuclear dihydroxobridging [Fe(H2O)4(μ-OH)2Fe(H2O)4]~(n+) and oxobridging [Fe(H2O)5(μ-O)Fe· (H2O)5]~(n+) (n = 2, 4) cations, the hydrolysis products of cations [Fe(H2O)6]~(m+) (m = 2, 3). It is shown that effects of solvation lead to higher energetic stability of the dihydroxobridging binuclear compounds in aqueous solutions.

机译：形成双核双氢氧杂化[Fe（H2O）4（μ-OH）2Fe（H2O）4]〜（n +）和氧杂化[Fe（H2O）5（μ-O）的反应的热力学特征的量子化学DFT计算Fe·（H2O）5]〜（n +）（n = 2，4）阳离子，是阳离子[Fe（H2O）6]〜（m +）的水解产物（m = 2，3）。结果表明，溶剂化作用导致水溶液中双羟基异双键双核化合物的更高的能量稳定性。

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《Russian Journal of General Chemistry》 |2010年第5期|共6页
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N. S. Panina; A. N. Belyaev; A. V. Eremin;
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机译：Fe（II）和Fe（III）水络合物水解产物的DFT量子化学研究
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DFT Quantum-Chemical Study of the Hydrolysis Products of Fe(II) and Fe(III) Aqua-Complexes

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