Товарлар кимёси ва халқ табобати 5-jild 2-son (2026) · 45-75-betlar
QUANTUM-CHEMICAL MODELING OF THE FORMATION REACTION OF A NOVEL EUGENOL-BASED 1,2,4-TRIAZOLE DERIVATIVE
Askarov, Ibragim R., Mominjonov, Mirjalol M., Askarov, Akmaljon N.
Annotatsiya
In the present study, as a logical continuation of the research activities conducted within the scientific school of Doctor of Chemical Sciences, Professor A.G. Maksumov, the formation reaction of a novel eugenol-based 1,2,4-triazole derivative was theoretically investigated through quantum-chemical modeling. Eugenol, chloroacetyl chloride, the eugenol chloroacetate intermediate, 1,2,4-triazole, and the final eugenol–1,2,4-triazole derivative were selected as the objects of study. Molecular geometries were optimized using Density Functional Theory (DFT) calculations implemented in the ORCA software package, and their total electronic energies as well as Gibbs free energies were determined. The computational results revealed that the first reaction stage, involving the interaction of eugenol with chloroacetyl chloride, proceeds via an SN2-type nucleophilic substitution mechanism, where the α-methylene carbon acts as the primary electrophilic center and the phenolic oxygen atom of eugenol serves as the nucleophilic center. In the second stage, the formation of the final product through the reaction of the eugenol chloroacetate derivative with 1,2,4-triazole was theoretically substantiated. Analysis of the energetic parameters demonstrated that the first reaction step is endothermic and endergonic, whereas the second step is exothermic and exergonic in nature. The optimized geometries and calculated energy values confirmed the formation of a stable molecular structure for the target eugenol–1,2,4-triazole derivative. The obtained results provide a theoretical foundation for the laboratory synthesis of this compound and for further investigations of its potential biological activity.
eugenol1,2,4-triazolequantum-chemical modelingDFTORCAgeometry optimizationGibbs free energyreaction energeticsSN2 mechanismtriazole derivatives
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