Design Platform for Sustainable Catalysis with Radicals: Electrochemical Activation of Cp₂ TiCl₂ for Catalysis Unveiled.

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 E_q C_r equilibrium of Cp₂ TiCl₂ . We have, for the first time, provided quantitative data for the E_q C_r equilibrium and have determined the stoichiometry of adduct formation of [Cp₂ Ti(III)Cl₂ ]^- , [Cp₂ Ti(III)Cl] and [Cp₂ Ti(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 s

SUBMITTER: Hilche T 

PROVIDER: S-EPMC7986168 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature