AI Article Synopsis
- * The resulting compounds are variously sized linear isomers, including dimers, trimers, tetramers, and a pentamer, as confirmed by their spectroscopic data.
- * Computational chemistry methods, specifically density-functional theory calculations, helped clarify the chemical reactions involved, focusing on properties like dipole moments and electronic distributions of the molecules produced.
Article 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.
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6259743 | PMC |
| http://dx.doi.org/10.3390/molecules16021761 | DOI Listing |
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