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

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 show...

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Bibliographic Details
Published in:Inorganic chemistry 2011-03, Vol.50 (6), p.2458-2467
Main Authors: Muñoz-Molina, José María, Sameera, W. M. C, Álvarez, Eleuterio, Maseras, Feliu, Belderrain, Tomás R, Pérez, Pedro J
Format: Article
Language:English
Subjects:
Carbon Tetrachloride - chemistry
Catalysis
Copper - chemistry
Crystallography, X-Ray
Free Radicals - chemistry
Models, Molecular
Molecular Structure
Organometallic Compounds - chemical synthesis
Organometallic Compounds - chemistry
Quantum Theory
Styrene - chemistry
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Summary: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.
ISSN:0020-1669
1520-510X
DOI:10.1021/ic102279w