Electronic and geometric structure of the protonated forms of nickel β-diketonates

Abstract

The effect of protonation on the electronic and spatial structure of nickel malonodialdehynate Ni(Mal)2 and acetylacetonate Ni(Acac)2 were studied by quantum chemical density functional theory (DFT) method. The metal ring geometry, the energies and the composition of molecular orbitals (MO), the effective charges on atoms, and the total overlap populations were determined, and the possible proton location sites were identified. The variation of the MO energy depending on the electron density distribution on the protonated and non-protonated ligands was considered. Proton addition to one of the oxygen atoms was shown to be most likely.