Abstract
Quantum chemical calculations of the electronic structure of [Ni2(μ-O2CCH3)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 Ni2(μ-O2CR)4 framework and with its significant distortion caused by the second-order Jahn-Teller effect.
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