Title:	Quantum Chemical Investigation of Cobaltaelectro Catalysis
DNr:	NAISS 2025/22-990
Project Type:	NAISS Small Compute
Principal Investigator:	Henning Henschel <henning.henschel@ilk.uu.se>
Affiliation:	Uppsala universitet
Duration:	2025-07-09 – 2026-08-01
Classification:	10407
Keywords:

Abstract

This project is part of an ongoing investigation of the mechanism of cobaltaelectro-catalyzed C-H acyloxylation. In order to gain deeper understanding of the driving forces of the reaction, and to be able to better interpret experimental results, we have recently started a series of quatum chemical calculations. Focus of the calcuations is on characterization of key intermediates and transistion states, while taking into account possible variations in coordination geometry, oxidation and spin state.