DFT quantum-chemical study of the hydrolysis products of Fe(II) and Fe(III) aqua-complexes

被引：11
|
作者：
Panina, N. S. [1 ]
Belyaev, A. N. [1 ]
Eremin, A. V. [1 ,2 ]
Davidovich, P. B. [1 ]
机构：
[1] St Petersburg State Inst Technol, St Petersburg 190013, Russia
[2] Almazov Fed Ctr Heart Blood & Endocrinol Rosmedte, St Petersburg 197341, Russia
来源：
RUSSIAN JOURNAL OF GENERAL CHEMISTRY | 2010年 / 80卷 / 05期
关键词：
IONS; ENERGY;
D O I：
10.1134/S1070363210050038
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The quantum-chemical DFT calculations of thermodynamic characteristics of the reactions of formation of binuclear dihydroxobridging [Fe(H2O)(4)(mu-OH)(2)Fe(H2O)(4)] (n+) and oxobridging [Fe(H2O)(5)(mu-O)Fe center dot(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.
引用
收藏
页码：889 / 894
页数：6
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