Design Platform for Sustainable Catalysis with Radicals: Electrochemical Activation of Cp2TiCl2 for Catalysis Unveiled.

Design Platform for Sustainable Catalysis with Radicals: Electrochemical Activation of Cp2TiCl2 for Catalysis Unveiled.
Chemistry. 2020 Oct 21;:
Authors: Gansäuer A, Hilche T, Reinsberg PH, Klare S, Liedtke T, Schäfer L
Abstract
The combination of synthesis, rotating ring-disk electrode (RRDE) and cyclic voltammetry (CV) measurements, and computational investigations with the aid of DFT methods shows how a thiourea, a squaramide, and a bissulfonamide as additives affect the EqCr equilibrium of Cp2TiCl2. We have, for the first time, provided quantitative data for the EqCr equilibrium and have determined the stoichiometry of adduct formation of [Cp2Ti(III)Cl2]-, [Cp2Ti(III)Cl] and [Cp2Ti(IV)Cl2] and the additives. By studying the structures of the complexes formed by DFT methods, we have established the Gibbs energies and enthalpies of complex formation as well as the adduct structures. The results not only demonstrate the correctness of our use of the EqCr equilibrium as predictor for sustainable catalysis. They are also a design platform for the development of novel additives in particular for enantioselective catalysis.
PMID: 33085978 [PubMed - as supplied by publisher]

Source: Chemistry - October 21, 2020 Category: Chemistry Authors: Gansäuer A, Hilche T, Reinsberg PH, Klare S, Liedtke T, Schäfer L Tags: Chemistry Source Type: research