Adducts of tetracoordinate cobalt(II) complexes and 1-(pyridin-2-yl)methanimine: Computational search for valence tautomeric systems

Abstract

A density functional theory method [B3LYP*/6-311++G(d,p)] was used to study mixed-ligand adducts of tetracoordinate cobalt(II) complexes and 1-(pyridin-2-yl)methanimines. Stability of the adducts with respect to dissociation into the initial components and the possibility of intramolecular electron transfer were explored. The calculated energy characteristics of the adduct of Co(II) bisacetylacetonate with a redox-active ligand functionalized by cyano groups suggest the possibility of valence tautomerism in this compound.