Evaluation of the electronic structure and charge transfer in the Cu2O22+ core using multiconfigurational methods

Abstract

The energy profile and electronic structure in the [Cu2O2]2+ core have been studied through the peroxo to bis-μ-oxo isomerization process, using multiconfigurational methods. Different strategies were performed to obtain the absolute energies of the singlet ground state using the accuracy potential of the Difference Dedicated Configuration Interaction (DDCI) method. For each structure, the DDCI energies for the ground states were obtained. The results indicate that the minimum bis-μ-oxo is approximately 8 kcal/mol more stable than the peroxo. The analysis of the electronic structure of the peroxo and bis-μ-oxo forms reveals the existence of different extents of charge transfer between the O2 molecule and the Cu, leading to different oxidation states in the Cu and O2 molecule.