| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5418249 | Journal of Molecular Structure: THEOCHEM | 2008 | 8 Pages |
Abstract
The regioselectivity of 1,3-dipolar cycloaddition of C-(methoxycarbonyl)-N-methyl nitrone with methyl acrylate and vinyl acetate is analyzed by means of several theoretical approaches, namely, activation energy calculations, FMO theory, and DFT-based reactivity indices. The quantum chemistry calculations are performed at the B3LYP/6-31G(d) level of theory and the obtained results are in agreement with experimental outcomes.
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Authors
W. Benchouk, S.M. Mekelleche,