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Effects of Bentonite on p-Methoxybenzyl Acetate A Theoretical Model for Oligomerization via an Electrophilic-Substitution Mechanism.doc

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Effects of Bentonite on p-Methoxybenzyl Acetate A Theoretical Model for Oligomerization via an Electrophilic-Substitution Mechanism

Molecules 2011, 16, 1761-1775; doi:10.3390/moleculeOPEN ACCESS molecules ISSN 1420-3049 /journal/molecules Article Effects of Bentonite on p-Methoxybenzyl Acetate: A Theoretical Model for Oligomerization via an Electrophilic-Substitution Mechanism Manuel Salmón 1,*, Rene Miranda 2, Ines Nicolás-Vázquez 2,*, Yolanda Marina Vargas-Rodriguez 2, Julian Cruz-Borbolla 3, María Isabel Medrano 1 and José Antonio Morales-Serna 1 1 Instituto de Química de la Universidad Nacional Autónoma de México, Circuito Exterior, Ciudad Universitaria Coyoacán 04510, México, D.F., Mexico; E-Mail: morser@correo.unam.mx (J.A.M.-S) 2 Sección de Química Inorgánica, Fisicoquímica y Química Orgánica, Departamento de Ciencias Químicas, Facultad de Estudios Superiores Cuautitlán, Universidad Nacional Autónoma de México, Cuatitlán Izcalli, 54740, Estado de México, Mexico; E-Mails: mirruv@.mx (R.M.); ym_vargas@.mx (Y.M.V.-R.) 3 área Académica de Química, Universidad Autónoma del Estado de Hidalgo, Unidad Universitaria, Km 4.5 Carretera Pachuca-Tulancingo, Mineral de Reforma, 42184, Hidalgo, Mexico; E-Mail: jcruzborbolla@.mx (J.C.-B.) * Authors to whom correspondence should be addressed; E-Mails: salmon@unam.mx (M.S.); nicovain@.mx (I.N.-V.). Received: 29 November 2010; in revised form: 14 February 2011 / Accepted: 15 February 2011 / Published: 21 February 2011 Abstract: Tonsil Actisil FF, a commercial bentonitic clay, promotes the formation of a series of electrophilic-aromatic-substitution products from para-methoxybenzyl acetate in carbon disulfide. The molecules obtained correspond to linear isomeric dimers, trimers, tetramers and a pentamer, according to their spectroscopic data. A clear indication of the title mechanistic pathway for the oligomerization growth was obtained from the analysis of a set of computational-chemistry calculations using the density-functional-theory level B3LYP/6-311++G(d,p). The corresponding conclusions were based