Spectroscopy of End-On Copper(II) Superoxido Complexes: A Wave Function-Based Analysis - Chimie Théorique et Modèles (iSm2) Accéder directement au contenu
Article Dans Une Revue Inorganic Chemistry Année : 2024

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

Léo Chaussy
Vijay Gopal Chilkuri
Stéphane Humbel

Résumé

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

hal-04595349 , version 1 (31-05-2024)

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Léo Chaussy, Vijay Gopal Chilkuri, Stéphane Humbel, Paola Nava. Spectroscopy of End-On Copper(II) Superoxido Complexes: A Wave Function-Based Analysis. Inorganic Chemistry, 2024, 63 (18), pp.8038-8049. ⟨10.1021/acs.inorgchem.3c04401⟩. ⟨hal-04595349⟩
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