The electronic structure of the adducts of nickel(II) and cobalt(II) acetylacetonate with 2,2ʹ-dipyridyl by the method of quantum chemical modeling

• Geometry obtained by DFT/B3LYP calculations shows good agreement with crystallography data.
• The electron-donating ability of the 2,2ʹ-dipyridyl ligand is negligible.
• The first band of X-ray photoelectron spectra corresponds mainly to the metal 3d levels.

The electronic structure of the nickel(II) and cobalt(II) bis-acetylacetonate with the additional 2,2ʹ-dipyridyl ligand is investigated using density functional theory calculations and X-ray photoelectron spectroscopy. Additional ligand effect on geometry, charges, electronic structure and X-ray photoelectron spectrum is studied. Our calculations show that the electron-donating ability of the 2,2ʹ-dipyridyl ligand is low. The computed data is compared with experimental data.

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