Effects of bentonite on p-methoxybenzyl acetate: a theoretical model for oligomerization via an electrophilic-substitution mechanism |
| |
Authors: | Salmón Manuel Miranda Rene Nicolás-Vázquez Ines Vargas-Rodriguez Yolanda Marina Cruz-Borbolla Julian Medrano María Isabel Morales-Serna José Antonio |
| |
Institution: | Instituto de Química de la Universidad Nacional Autónoma de México, Circuito Exterior, Ciudad Universitaria Coyoacán 04510, México, D.F., Mexico. salmon@unam.mx |
| |
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. |
| |
Keywords: | |
本文献已被 PubMed 等数据库收录! |
|