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

Santarupa Thakurta, Joy Chakraborty, Georgina Rosair, Javier Tercero, M. Salah El Fallah, Eugenio Garribba, Samiran Mitra

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114 Citations (Scopus)


Two new CuII linear trinuclear Schiff base complexes, [Cu 3(L)2(CH3COO)2] (1) and [Cu 3(L)2(CF3COO)2] (2), have been prepared using a symmetrical Schiff base ligand H2L [where H 2L = 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-?1: ?1 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. © 2008 American Chemical Society.

Original languageEnglish
Pages (from-to)6227-6235
Number of pages9
JournalInorganic Chemistry
Issue number14
Publication statusPublished - 21 Jul 2008


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