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

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Publication date

2011-02

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Ingeniería Química, Química Física y Ciencias de los Materiales

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CIQSO

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http://hdl.handle.net/10272/11554

DOI

10.1021/ic102279w

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 presented

Keywords

Copper catalysis; ATRA reactions; DFT calculations; Mechanistic studies

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Bibliographic citation

Muñoz Molina,J.M., Saamera, W.M.C., Maseras, F., Belderrain, T.R., Pérez Romero, P.J.: "Mechanistic and Computational Studies of the Atom Transfer Radical Addition of CCl4 to Styrene Catalyzed by Copper Homoscorpionate Complexes". Inorganic Chemistry. Vol. 50 (6), págs. 2458–2467, (2011). DOI: 10.1021/ic102279w

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