Ab initio quantum chemical calculations of enolized and deprotonated forms of β-diketones and their derivatives

The data of ab initio quantum chemical calculations of beta-diketones and their anions performed in split valence-shell bases are presented. These compounds are of great interest as ligands in numerous chelate complexes. The electronic structures of substituted enolized beta-diketones containing the period III elements S and Cl are compared. It is shown that using the Huzinaga pseudopotential for describing core electronic shells makes it possible to adequately reproduce the main peculiarities of the structure of the outer electronic layers at a qualitative level. The basis used substantial affects on the calculated values of atomic charges, bond orders, and dipole moments, whereas the one-electron energies are less sensitive to the choice of the basis.