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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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−η1:η1 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.
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