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Kinetic DFT study of the mechanism of the [3+2] reaction of a five-membered cyclic nitrone with 2-butene isomers

Year 2025, Volume: 9 Issue: 4, 29 - 39

Boulanouar Messaoudı

Abstract

A theoretical DFT investigation of the reaction of 3,4-dihydro-2H-pyrrole-1-oxide (nitrone) with two alkenes cis- and trans-2-butene has been thoroughly probed at B3LYP/6-31G(d) level of theory. The regioselectivity as well as the detailed mechanism of reaction has been studied and analyzed. The reaction is characterized by a concerted asynchronous mechanism and the products P2 and P4 are the most favorable products kinetically and thermodynamically. A good agreement with the experimental data has been found.

Keywords

DFT [3+2] cycloaddition B3LYP Fukui Parr Functions

References

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  • [2] şsldkvlösdşlcsdşkcösd

Year 2025, Volume: 9 Issue: 4, 29 - 39

Boulanouar Messaoudı

Abstract

References

  • [1] lkscşlsdlşkclşsdkclşsd
  • [2] şsldkvlösdşlcsdşkcösd
There are 2 citations in total.

Details

Primary Language English
Subjects Physical Chemistry (Other)
Journal Section Research Article
Authors

Boulanouar Messaoudı 0000-0002-5638-2234

Early Pub Date January 16, 2025
Publication Date December 5, 2025
Submission Date September 2, 2024
Acceptance Date December 29, 2024
Published in Issue Year 2025 Volume: 9 Issue: 4

Cite

APA Messaoudı, B. (n.d.). Kinetic DFT study of the mechanism of the [3+2] reaction of a five-membered cyclic nitrone with 2-butene isomers. Turkish Computational and Theoretical Chemistry, 9(4), 29-39.
AMA Messaoudı B. Kinetic DFT study of the mechanism of the [3+2] reaction of a five-membered cyclic nitrone with 2-butene isomers. Turkish Comp Theo Chem (TC&TC). 9(4):29-39.
Chicago Messaoudı, Boulanouar. “Kinetic DFT Study of the Mechanism of the [3+2] Reaction of a Five-Membered Cyclic Nitrone With 2-Butene Isomers”. Turkish Computational and Theoretical Chemistry 9, no. 4 n.d.: 29-39.
EndNote Messaoudı B Kinetic DFT study of the mechanism of the [3+2] reaction of a five-membered cyclic nitrone with 2-butene isomers. Turkish Computational and Theoretical Chemistry 9 4 29–39.
IEEE B. Messaoudı, “Kinetic DFT study of the mechanism of the [3+2] reaction of a five-membered cyclic nitrone with 2-butene isomers”, Turkish Comp Theo Chem (TC&TC), vol. 9, no. 4, pp. 29–39.
ISNAD Messaoudı, Boulanouar. “Kinetic DFT Study of the Mechanism of the [3+2] Reaction of a Five-Membered Cyclic Nitrone With 2-Butene Isomers”. Turkish Computational and Theoretical Chemistry 9/4 (n.d.), 29-39.
JAMA Messaoudı B. Kinetic DFT study of the mechanism of the [3+2] reaction of a five-membered cyclic nitrone with 2-butene isomers. Turkish Comp Theo Chem (TC&TC).;9:29–39.
MLA Messaoudı, Boulanouar. “Kinetic DFT Study of the Mechanism of the [3+2] Reaction of a Five-Membered Cyclic Nitrone With 2-Butene Isomers”. Turkish Computational and Theoretical Chemistry, vol. 9, no. 4, pp. 29-39.
Vancouver Messaoudı B. Kinetic DFT study of the mechanism of the [3+2] reaction of a five-membered cyclic nitrone with 2-butene isomers. Turkish Comp Theo Chem (TC&TC). 9(4):29-3.
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Journal Full Title: Turkish Computational and Theoretical Chemistry


Journal Abbreviated Title: Turkish Comp Theo Chem (TC&TC)