A Binuclear Copper(II) Complex with Diphenoxido-bridges: Synthesis, Characterisation, Crystal Structure and Predicting the Magnetic Coupling Constant

Asmar Mashhun , Seyed Amir Zarei , Mohammad Piltan , Sylviane Chevreux (1) , Emmanuel Guillon (1)

1 ICMR - Institut de Chimie Moléculaire de Reims - UMR 7312

Reaction of copper(II) acetate with 1,1′-[(2,2-dimethylpropane-1,3-diyl)bis(nitrilomethylidyne)]-di-2-naphthol (H2L) gave the diphenoxido-bridged binuclear copper(II) complex [Cu2L2]. Its crystal structure shows a slightly distorted square pyramidal geometry around both of the copper(II) ions. In the symmetric Cu2O2 core, each of the phenoxido bridges occupies an equatorial position around one of the copper(II) centres. A broken symmetry (BS) computation based on density functional theory (DFT) evaluated the magnetic interaction in the complex using the (U)B3LYP level of theory in association with the basis sets LANL2DZ for the copper atoms and 6-31G** for the other atoms. The calculations showed ferromagnetic interaction between the two magnetic copper(II) centres with a magnetic coupling constant (J) of 1.16 cm−1.

Mots clés: binuclear copper(II) complex; Schiff base; crystal structure; hydrogen bond; density functional theory; broken symmetry; magnetic coupling constant

Domaines: Interfaces continentales, environnement; Chimie de coordination; Chimie inorganique

Asmar Mashhun, Seyed Amir Zarei, Mohammad Piltan, Sylviane Chevreux, Emmanuel Guillon. A Binuclear Copper(II) Complex with Diphenoxido-bridges: Synthesis, Characterisation, Crystal Structure and Predicting the Magnetic Coupling Constant. Journal of Chemical Research, 2019, 40 (2), pp.114-119. ⟨10.3184/174751916X14534008407571⟩. ⟨hal-02452829⟩