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Magneto-structural correlations and DFT calculations in two rare tetranuclear copper(II)-clusters with doubly phenoxo and end-on azido bridges: syntheses, structural variations and EPR studies

Ray, Aurkie and Mitra, Samiran and Khalaji, Aliakbar Dehno and Atmani, Chahlae and Cosquer, Nathalie and Triki, Smail and Clemente-Juan, Juan M. and Cardona-Serra, Salvador and Gómez-García, Carlos J. and Butcher, Ray J. and Garribba, Eugenio and Xu, Duanjun (2010) Magneto-structural correlations and DFT calculations in two rare tetranuclear copper(II)-clusters with doubly phenoxo and end-on azido bridges: syntheses, structural variations and EPR studies. Inorganica Chimica Acta, Vol. 363 (13), p. 3580-3588. ISSN 0020-1693. Article.

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DOI: 10.1016/j.ica.2010.07.014

Abstract

By slightly changing the synthetic conditions, we have prepared two closely related linear tetranuclear CuII complexes with the symmetrical ONNO donor tetradentate Schiff-base ligand [H2L = (OH)C6H4(CH3)CN(CH2)3NC(CH3)C6H4(OH)] and with azide ions. These two distinctly coloured crystalline products were characterized by elemental analysis, IR and UV–Vis spectroscopy, CV, EPR spectra and variable temperature magnetic measurements. Single crystal X-ray diffraction studies of the green [Cu4(μ-L)21,1-N3)2(N3)2] (1) and the red [Cu4(μ-L)21,1-N3)2(N3)2(H2O)2] (2) crystals show that the coordination environment of the two μ-phenoxo and μ1,1-azido bridged isomorphous tetranuclear CuII complexes are slightly different. Thus, both complexes are formed by very similar building units, although with a significant variation in the bridging Cu–O(phenoxo)–Cu and Cu–N(azido)–Cu bond angles. The consequences of these structural variations on the magnetic properties have been investigated from both the experimental and theoretical points of view by variable temperature magnetic measurements and DFT calculations.

Item Type:Article
ID Code:5575
Status:Published
Refereed:Yes
Uncontrolled Keywords:CuII-tetranuclear, linear-clusters, EPR, magnetic study, DFT calculations
Subjects:Area 03 - Scienze chimiche > CHIM/03 Chimica generale e inorganica
Divisions:001 Università di Sassari > 01 Dipartimenti > Chimica
Publisher:Elsevier
ISSN:0020-1693
Deposited On:07 Mar 2011 18:13

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