Spectroscopy of End-On Copper(II) Superoxido Complexes: A Wave Function-Based Analysis

• DOI: 10.1021/acs.inorgchem.3c04401
• Publication Date: 2024-04-25T06:44:22Z
• Authors: Léo Chaussy; Vijay Gopal Chilkuri; Stéphane Humbel; Paola Nava

Wave function methods are employed to analyze the ground and low-lying excited states of bipyramid trigonal copper(II) superoxido complexes, up their characteristic ligand metal charge transfer band. Several multireference have been combined provide new insights into interpretation experimental absorption spectra. We show that intraligand transition on dioxygen leads a dark state. Among results, we shall highlight finding doubly in region d–d transitions subtle interplay between Cu(I) Cu(II) states. Some these findings could be obtained only with methods.