title: 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 Tp(x)Cu(NCMe) complex as the catalyst precursor (Tp(x) = 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.
authors.affiliation: Laboratorio de Catálisis Homogénea, Departamento de Química y Ciencia de los Materiales, Unidad Asociada al CSIC, Centro de Investigación en Química Sostenible (CIQSO), Universidad de Huelva, Campus de El Carmen, 21007 Huelva, Spain.
authors.forename: José María
authors.initials: JM
authors.lastname: Muñoz-Molina
authors.forename: W M C
authors.initials: WM
authors.lastname: Sameera
authors.forename: Eleuterio
authors.initials: E
authors.lastname: Álvarez
authors.forename: Feliu
authors.initials: F
authors.lastname: Maseras
authors.forename: Tomás R
authors.initials: TR
authors.lastname: Belderrain
authors.forename: Pedro J
authors.initials: PJ
authors.lastname: Pérez
mesh_terms: D002251:Carbon Tetrachloride / Q000737:chemistry*; D002384:Catalysis; D003300:Copper / Q000737:chemistry*; D018360:Crystallography, X-Ray; D005609:Free Radicals / Q000737:chemistry; D008958:Models, Molecular; D015394:Molecular Structure; D009942:Organometallic Compounds / Q000138:chemical synthesis / Q000737:chemistry*; D011789:Quantum Theory; D020058:Styrene / Q000737:chemistry*
chemical_list: D005609:Free Radicals; D009942:Organometallic Compounds; D020058:Styrene; D003300:Copper; D002251:Carbon Tetrachloride