The molecular and electronic structure, along with the magnetic properties of a dinuclear complex in which two copper ions interact through a phenoxo oxygen atom and an oximato group are presented. The complex [CuL3Cu(O2CCH3)]3H2O.0.5CH3OH (3) crystallizes in the monoclinic space group Cc, with a = 28.432(2) Å, b = 12.305(1) A, c = 13.159(1) Å and β = 99.580(9)°. The X-ray molecular structure shows that the core of the molecule comprising the two metal ions and the seven neighboring donors is nearly planar. The copper(II) ions were found to be antiferromagnetically coupled with a singlet-triplet splitting of 764(4) cm-1. Density Functional Theory (DFT) showed that the magnetic orbitals are largely delocalized towards the bridging area, and an antiferromagnetic interaction in good agreement with the experimental data was computed using the Broken Symmetry (BS) formalism to obtain the energy of the singlet state.

A Dinuclear Copper(II) Complex with a Cu(O,NO)Cu Bridging core. Structural and Magnetic (Experimental and Theroretical) Studies / A. Bencini; J-P. Costes; F. Dahan; A. Dupuis; J. Garcia-Tojal; D. Gatteschi; F. Totti. - In: INORGANICA CHIMICA ACTA. - ISSN 0020-1693. - STAMPA. - 357:(2004), pp. 2150-2156. [10.1016/j.ica.2003.12.037]

A Dinuclear Copper(II) Complex with a Cu(O,NO)Cu Bridging core. Structural and Magnetic (Experimental and Theroretical) Studies

BENCINI, ALESSANDRO;GATTESCHI, DANTE;TOTTI, FEDERICO
2004

Abstract

The molecular and electronic structure, along with the magnetic properties of a dinuclear complex in which two copper ions interact through a phenoxo oxygen atom and an oximato group are presented. The complex [CuL3Cu(O2CCH3)]3H2O.0.5CH3OH (3) crystallizes in the monoclinic space group Cc, with a = 28.432(2) Å, b = 12.305(1) A, c = 13.159(1) Å and β = 99.580(9)°. The X-ray molecular structure shows that the core of the molecule comprising the two metal ions and the seven neighboring donors is nearly planar. The copper(II) ions were found to be antiferromagnetically coupled with a singlet-triplet splitting of 764(4) cm-1. Density Functional Theory (DFT) showed that the magnetic orbitals are largely delocalized towards the bridging area, and an antiferromagnetic interaction in good agreement with the experimental data was computed using the Broken Symmetry (BS) formalism to obtain the energy of the singlet state.
2004
357
2150
2156
A. Bencini; J-P. Costes; F. Dahan; A. Dupuis; J. Garcia-Tojal; D. Gatteschi; F. Totti
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Utilizza questo identificatore per citare o creare un link a questa risorsa: https://hdl.handle.net/2158/319318
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