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Issue 12, 2007
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An orthogonal ferromagnetically coupled tetracopper(II) 2 × 2 homoleptic grid supported by µ-O4 bridges and its DFT study

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Abstract

A pyrazole based ditopic ligand (PzOAP), prepared by the reaction between 5-methylpyrazole-3-carbohydrazide and methyl ester of imino picolinic acid, reacts with Cu(NO3)2·6H2O to form a self-assembled, ferromagnetically coupled, alkoxide bridged tetranuclear homoleptic Cu(II) square grid-complex [Cu4(PzOAP)4(NO3)2] (NO3)2·4H2O (1) with a central Cu4[µ-O4] core, involving four ligand molecules. In the Cu4[µ-O4] core, out of four copper centers, two copper centers are penta-coordinated and the remaining two are hexa-coordinated. In each case of hexa-coordination, the sixth position is occupied by the nitrate ion. The complex 1 has been characterized structurally and magnetically. Although Cu–O–Cu bridge angles are too large (138–141°) and Cu–Cu distances are short (4.043–4.131 Å), suitable for propagation of expected antiferromagnetic exchange interactions within the grid, yet intramolecular ferromagnetic exchange (J = 5.38 cm−1) is present with S = 4/2 magnetic ground state. This ferromagnetic interaction is quite obvious from the bridging connections (dx2−y2) lying almost orthogonally between the metal centers. The exchange pathways parameters have been evaluated from density functional calculations.

Graphical abstract: An orthogonal ferromagnetically coupled tetracopper(ii) 2 × 2 homoleptic grid supported by µ-O4 bridges and its DFT study

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Publication details

The article was received on 01 Dec 2006, accepted on 07 Feb 2007 and first published on 22 Feb 2007


Article type: Paper
DOI: 10.1039/B617587B
Dalton Trans., 2007, 1229-1234

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    An orthogonal ferromagnetically coupled tetracopper(II) 2 × 2 homoleptic grid supported by µ-O4 bridges and its DFT study

    S. Roy, T. N. Mandal, A. K. Barik, S. Pal, R. J. Butcher, M. S. El Fallah, J. Tercero and S. K. Kar, Dalton Trans., 2007, 1229
    DOI: 10.1039/B617587B

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