A Binuclear Copper(II) Complex with Diphenoxido-bridges: Synthesis, Characterisation, Crystal Structure and Predicting the Magnetic Coupling Constant. (February 2016)

• Record Type: Journal Article
• Authors: Mashhun, Asmar; Zarei, Seyed Amir; Piltan, Mohammad; Chevreux, Sylviane; Guillon, Emmanuel
• Is Part Of: Journal of chemical research. Volume 40:Number 2(2016)
• Page Start: 114
• Page End: 119
• Publication Date: 2016-02
• Subjects: binuclear copper(II) complex -- Schiff base -- crystal structure -- hydrogen bond -- density functional theory -- broken symmetry -- magnetic coupling constant; Chemistry -- Research -- Periodicals; Chemistry -- Periodicals; 540.5
• DOI: 10.3184/174751916X14534008407571
• Languages: English
• ISSNs: 1747-5198

Abstract

Reaction of copper(II) acetate with 1, 1′-[(2, 2-dimethylpropane-1, 3-diyl)bis(nitrilomethylidyne)]-di-2-naphthol (H2 L) gave the diphenoxido-bridged binuclear copper(II) complex [Cu2 L2 ]. Its crystal structure shows a slightly distorted square pyramidal geometry around both of the copper(II) ions. In the symmetric Cu2 O2 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 .