title: Effects of bentonite on p-methoxybenzyl acetate: a theoretical model for oligomerization via an electrophilic-substitution mechanism.
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 on the computed dipole moments, the HOMO/LUMO distributions, and a natural-populations analysis of the studied molecules.
authors.affiliation: Instituto de Química de la Universidad Nacional Autónoma de México, Circuito Exterior, Ciudad Universitaria Coyoacán 04510, México, D.F., Mexico. salmon@unam.mx
authors.forename: Manuel
authors.initials: M
authors.lastname: Salmón
authors.forename: Rene
authors.initials: R
authors.lastname: Miranda
authors.forename: Ines
authors.initials: I
authors.lastname: Nicolás-Vázquez
authors.forename: Yolanda Marina
authors.initials: YM
authors.lastname: Vargas-Rodriguez
authors.forename: Julian
authors.initials: J
authors.lastname: Cruz-Borbolla
authors.forename: María Isabel
authors.initials: MI
authors.lastname: Medrano
authors.forename: José Antonio
authors.initials: JA
authors.lastname: Morales-Serna
mesh_terms: D000085:Acetates / Q000737:chemistry*; D001546:Bentonite / Q000737:chemistry*; D003198:Computer Simulation; D008962:Models, Theoretical; D015394:Molecular Structure
chemical_list: D000085:Acetates; D001546:Bentonite