AB-INITIO INVESTIGATION OF THE ELECTRONIC-STRUCTURE OF MALONIC DIALDEHYDE DERIVATIVES

An ab initio quantum chemical investigation is performed for a series of ligands of beta-diketonate metal complexes: neutral and anionic for ms of malonic dialdehyde and its nitrous analogs. The nature and seque nce of molecular orbitals are established, and the influence of the ba sis set used on the results of electronic structure calculations of th e compounds are analyzed. The electronic effects of oxygen substitutio n by the NH group are analyzed, The results are compared with the phot oelectron spectroscopy data of the ligands.