Electronic structure and stability of hexanuclear complex [Cu6(hfa)4(dpm)4(OH)4

Abstract

Interatomic interactions and charge state of atoms in hexanuclear complex [Cu6(hfa)4(dpm)4(OH)4] have been studied by the methods of quantum chemistry and X-ray photoelectron spectroscopy (XPS). The shape and energy position of the Cu2p3/2-lines indicate that all copper atoms state could be interpreted as Cu2+. It was also analyzed the quantum chemical and XPS data on atomic charge distribution for monoligandic bis-β-diketonate Cu(hfa)2 and Cu(dpm)2 complexes. The comparison of calculated and experimental data for monoligandic and hexanuclear complexes revealed the electronic density redistribution on the oxygen and copper atoms in 1 due to the charge transfer interaction between Cu(hfa)2- and Cu(dpm)-fragments with participation of the bridging OH-groups, which was confirmed by NBO analysis.