Density functional theory has been successfully applied to characterize the electronic structure and the magnetic properties of the mixed-valence dinuclear complex [Fe2(OH)3(tmtacn)2]2±[1],[2], modeled by replacing the tmtacn ligand with 3 ammonia molecules, and the complex [Mn2(O)2(NH3)8]3±[3], where the ammonia modeled two Tren ligands. Spectroscopic and magnetic properties have been computed in nice agreement with the experimental values. Minimum energy path calculations allowed us to compute the frequencies v. associated to the normal coordinate Q. responsible of the delocalization of the extra electron and we present here a procedure for the full characterization of mixed-valence transition metal dimers.

Density Functional Description of Mixed Valence Magnetic Systems. Mn(III)-Mn(IV) and Fe(II)-Fe(III) Complexes / A. Bencini; D. Gatteschi; M. Mattesini; F. Totti; I. Ciofini. - In: MOLECULAR CRYSTALS AND LIQUID CRYSTALS SCIENCE AND TECHNOLOGY. SECTION A, MOLECULAR CRYSTALS AND LIQUID CRYSTALS. - ISSN 1058-725X. - STAMPA. - 335:(1999), pp. 665-674. [10.1080/10587259908028906]

Density Functional Description of Mixed Valence Magnetic Systems. Mn(III)-Mn(IV) and Fe(II)-Fe(III) Complexes

BENCINI, ALESSANDRO;GATTESCHI, DANTE;TOTTI, FEDERICO;
1999

Abstract

Density functional theory has been successfully applied to characterize the electronic structure and the magnetic properties of the mixed-valence dinuclear complex [Fe2(OH)3(tmtacn)2]2±[1],[2], modeled by replacing the tmtacn ligand with 3 ammonia molecules, and the complex [Mn2(O)2(NH3)8]3±[3], where the ammonia modeled two Tren ligands. Spectroscopic and magnetic properties have been computed in nice agreement with the experimental values. Minimum energy path calculations allowed us to compute the frequencies v. associated to the normal coordinate Q. responsible of the delocalization of the extra electron and we present here a procedure for the full characterization of mixed-valence transition metal dimers.
1999
335
665
674
A. Bencini; D. Gatteschi; M. Mattesini; F. Totti; I. Ciofini
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Utilizza questo identificatore per citare o creare un link a questa risorsa: https://hdl.handle.net/2158/319308
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