Theoretical Insight for the Diels-Alder Reaction Mechanism Between Pyrrole and Acrylonitrile

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Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi
Cilt: 29 Sayı: 2
Theoretical Insight for the Diels-Alder Reaction Mechanism Between Pyrrole and Acrylonitrile

Theoretical Insight for the Diels-Alder Reaction Mechanism Between Pyrrole and Acrylonitrile

Authors : Aslı Öztürk Kiraz

Pages : 327-334

View : 35 | Download : 13

Publication Date : 2025-08-25

Article Type : Research Paper

Abstract :Diels Alder reactions are the best method used for the synthesis of various important molecules. In this study, the reaction mechanism between pyrrole and acrylonitrile, which can be an example of these reactions, is explained by DFT. Using the B3LYP method with the 6-31+G(d,p) basis set, chemical hardness, softness, electrophilicity index, electrochemical potential and thermodynamic properties were calculated. When we calculated these properties with solvents such as toluene, the gap between the HOMO and LUMO orbitals of the product formed as a result of the DA reaction was 9.53 eV in the gas phase, while it decreased to 6.49 eV in the toluene solvent environment. In addition, as a result of the calculations; thermodynamic parameters such as enthalpy, entropy and internal energy increased with increasing temperature, but the Gibbs free energy decreased.
Keywords : Reaksiyon mekanziması, Geçiş durumu, Diels-Alder, Thermal özellikler

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