Mechanistic and Computational Studies of the Atom Transfer Radical Addition of CCl4 to Styrene Catalyzed by Copper Homoscorpionate Complexes

Abstract

Experimental as well as theoretical studies have been carried out with the aim of elucidating the mechanism of the Atom Transfer Radical Addition (ATRA) of styrene and carbon tetrachloride with a TpxCu(NCMe) complex as the catalyst precursor (Tpx = hydrotrispyrazolyl-borate ligand). The studies shown herein demonstrate the effect of different variables in the kinetic behavior. A mechanistic proposal consistent with theoretical and experimental data is presentedWe thank the MICINN (Grants CTQ2008-00042BQU, CTQ2008-06866-CO2-02/BQU, and Consolider Ingenio 2010 CSD2006-0003) and the Junta de Andalucia (Proyecto P07-FQM-02794) for financial support.MICINN (Grants CTQ2008–00042BQU, CTQ2008-06866-CO2-02/BQU and Consolider Ingenio 2010 CSD2006-0003) and the Junta de Andalucía (Proyecto P07-FQM-02794)CIQSOIngeniería Química, Química Física y Ciencias de los MaterialesCIQS