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Spectroscopy of End-On Copper(II) Superoxido Complexes: A Wave Function-Based Analysis.
Léo Chaussy1, Vijay Gopal Chilkuri1, Stéphane Humbel1
1Aix Marseille Univ, CNRS, Centrale Marseille, iSm2, Marseille 13397, France.
This study analyzes copper(II) superoxido complexes using advanced wave function methods. Multireference calculations reveal dark states and doubly excited states, offering new insights into copper-oxygen interactions.
Area of Science:
- Computational Chemistry
- Inorganic Chemistry
- Spectroscopy
Background:
- Copper(II) superoxido complexes are crucial in various chemical processes.
- Understanding their electronic structure is key to interpreting experimental data.
Purpose of the Study:
- To analyze the ground and excited states of bipyramid trigonal copper(II) superoxido complexes.
- To interpret experimental absorption spectra using computational methods.
Main Methods:
- Wave function methods were employed.
- Several multireference computational techniques were combined.
Main Results:
- Identified an intraligand transition on dioxygen leading to a dark state.
- Discovered doubly excited states within the d-d transition region.
- Elucidated the interplay between copper(I) and copper(II) oxidation states.
Conclusions:
- Multireference methods are essential for accurately describing these copper complexes.
- The study provides new insights into the electronic structure and spectral properties of copper(II) superoxido complexes.
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