DFT quantum-chemical study of the hydrolysis products of Fe(II) and Fe(III) aqua-complexes |
| |
| Authors: | N S Panina A N Belyaev A V Eremin P B Davidovich |
| |
| Institution: | 1.St. Petersburg State Institute of Technology,St. Petersburg,Russia;2.Almazov Federal Center of Heart, Blood, and Endocrinology of Rosmedtechnologii,St. Petersburg,Russia |
| |
| Abstract: | 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. |
| |
| Keywords: | |
| 本文献已被 SpringerLink 等数据库收录！ |
|
