Issue 12, 2007

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

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

Supplementary files

Article information

Article type
Paper
Submitted
01 Dec 2006
Accepted
07 Feb 2007
First published
22 Feb 2007

Dalton Trans., 2007, 1229-1234

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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