Molecules p. 1761 - 1775 (2011)
Update date:2022-08-05
Topics:
Salmon, Manuel
Miranda, Rene
Nicolas-Vazquez, Ines
Vargas-Rodriguez, Yolanda Marina
Cruz-Borbolla, Julian
Medrano, Maria Isabel
Morales-Serna, Jose Antonio
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.
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Doi:10.1016/S0040-4020(01)89766-0
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