Please use this identifier to cite or link to this item: http://hdl.handle.net/20.500.12779/4386
Title: Magnetic and redox properties in hydroxo- and alkoxo-bridged Fe(III) binuclear complexes: A density functional study
Authors: Caneschi, A.
Fabrizi De Biani, Fabrizia 
Kloo, L.
Zanello, Piero
Issue Date: 1999
Project: None 
Journal: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Abstract: 
DFT calculations were carried out in order to deduce the dependence of magnetic coupling on the structure of doubly hydroxide/alkoxide-bridged diiron(III) dimers. The broken-symmetry formalism was employed to calculate the magnetic exchange parameter J. The potential surfaces of the ground state display a geometrical minimum at an Fe[BOND]O(H)[BOND]Fe angle of 105° and Fe Fe distance of 3.2 Å, in good agreement with experimental values. The calculated correlation between the magnetic coupling with the geometrical structure agrees well with the experimental literature data, although always overestimated. Electrochemical measurements show that a one-electron reduction is likely to cause dissociation into pseudooctahedral, monomeric subunits, and, consequently, no calculations were made for the reduced dimeric species
Description: 
39767
URI: http://hdl.handle.net/20.500.12779/4386
ISSN: 0020-7608
DOI: 10.1002/(SICI)1097-461X(1999)72:1<61
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