Synthesis of Two New Linear Trinuclear CuII Complexes: Mechanism of Magnetic Coupling through Hybrid B3LYP Functional and CShM Studies
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- 作者：Santarupa Thakurta ; Joy Chakraborty ; Georgina Rosair ; Javier Tercero ; M. Salah El Fallah ; Eugenio Garribba ; Samiran Mitra
- 刊名：Inorganic Chemistry
- 出版年：2008
- 出版时间：July 21, 2008
- 年：2008
- 卷：47
- 期：14
- 页码：6227 - 6235
- 全文大小：2096K
- 年卷期：v.47,no.14(July 21, 2008)
- ISSN：1520-510X
文摘
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.