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Synthesis of two new linear trinuclear CuII complexes: mechanism of magnetic coupling through hybrid B3LYP functional and CShM studies

Thakurta, Santarupa and Chakraborty, Joy and Rosair, Georgina and Tercero, Javier and El Fallah, M. Salah and Garribba, Eugenio and Mitra, Samiran (2008) Synthesis of two new linear trinuclear CuII complexes: mechanism of magnetic coupling through hybrid B3LYP functional and CShM studies. Inorganic Chemistry, Vol. 47 (14), p. 6227-6235. eISSN 1520-510X. Article.

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DOI: 10.1021/ic8001459

Abstract

Two new CuII linear trinuclear Schiff base complexes, [Cu3(L)2(CH3COO)2] (1) and [Cu3(L)2(CF3COO)2] (2), have been prepared using a symmetrical Schiff base ligand H2L [where H2L = N, N′-bis(2-hydroxyacetophenone)propylenediimine]. Both of the complexes have been characterized by elemental analyses, Fourier transform IR, UV/vis, and electron paramagnetic resonance spectroscopy. Single-crystal X-ray structures show that the adjacent CuII ions are linked by double phenoxo bridges and a μ2−η11 carboxylato bridge. In each complex, the central copper atom is located in an inversion center with distorted octahedral coordination geometry, while the terminal copper atoms have square-pyramidal geometry. Cryomagnetic susceptibility measurements over a wide range of temperature exhibit a distinct antiferromagnetic interaction of J = −36.5 and −72.3 cm−1 for 1 and 2, respectively. Density functional theory calculations (B3LYP functional) and continuous-shape measurement (CShM) studies have been performed on the trinuclear unit to provide a qualitative theoretical interpretation of the antiferromagnetic behavior shown by the complexes.

Item Type:Article
ID Code:3740
Status:Published
Refereed:Yes
Uncontrolled Keywords:Linear trinuclear CuII complexes, magnetic coupling, CShM
Subjects:Area 03 - Scienze chimiche > CHIM/03 Chimica generale e inorganica
Divisions:001 Università di Sassari > 01 Dipartimenti > Chimica
Publisher:American Chemical Society
eISSN:1520-510X
Deposited On:16 Apr 2010 12:46

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