| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5416368 | Journal of Molecular Structure: THEOCHEM | 2010 | 5 Pages |
Abstract
The reactions of allylic and aliphatic alcohols with ethyl acetoacetate have been investigated at the DFT/B3LYP level using 6-311G(d) basis set. Analysis results of frontier molecular orbital (FMO) interactions, chemical potential μ and electrophilicity index Ï according to Fukui and Pearson respectively, provide a good prediction of experimental results. Alkylation or transesterification reaction is predicted reliably by the calculations.
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Physical and Theoretical Chemistry
Authors
S. Boughdiri, K. Essalah,