The experimentally observed regioselectivity of a series of alkenes reactions with some nitrones has been thoroughly investigated theoretically using density functional theory (DFT) B3lyp/6-31G(d) level of theory. Both Fukui and Parr indices have been calculated to explain and show the most reactive sites. The electrostatic surface potential has also been studied and analyzed in order to show the positive and negative regions responsible of the possible interaction between the two studied reactants. The theoretical results are in good agreement with the experimental findings.
Primary Language | English |
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Subjects | Chemical Engineering |
Journal Section | Research Article |
Authors | |
Early Pub Date | March 4, 2024 |
Publication Date | |
Submission Date | April 1, 2023 |
Published in Issue | Year 2024 Volume: 8 Issue: 3 |
Journal Full Title: Turkish Computational and Theoretical Chemistry
Journal Abbreviated Title: Turkish Comp Theo Chem (TC&TC)