Quantum chemical DFT study of two types of stable structures of Ni(II) high-spin binuclear carboxylate complexes

Quantum chemical calculations of the electronic structure of [Ni 2 (μ-O 2 CCH 3 ) 4 (O-DMSO) 2 ] complex were performed using the DFT B3LYP method in the 6-31G(d,p) basis. The calculations made it possible to detect the existence of two types of stable structures of Ni(II) high-spin binuclear carboxylate complexes with different terminal ligands, i.e. with a relatively symmetrical metal-carboxylate Ni 2 (μ-O 2 CR) 4 framework and with its significant distortion caused by the second-order Jahn-Teller effect.