Abstract
1-Decylbenzimidazole (dbim) copper(II) complexes formed during solvent extraction were thoroughly studied, and their structures were predicted. Density functional theory (DFT) calculations of their structures and Time-dependent DFT (TD-DFT) calculations of their spectra indicated that 1-decylbenzimidazole forms both mono- and binuclear complexes with copper(II), with coordination numbers of 4 or 5. At the molar ratio of [Cu(II)]aq/[dbim]org ≥ 1 and at [Cl-]aq ≥ 0.9 mol dm-3 in the extraction media, a binuclear 1:1 square planar complex [Cu2Cl4(dbim)2] is expected as the main structure, in toluene solutions. However, at low chloride concentrations and a molar excess of the extractant in comparison to copper(II) in the extraction system, complexes with five-coordinated copper(II) centers are also feasible. With a large excess of extractant, chloride-free complexes may also form.
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