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.

Товарлар кимёси ва халқ табобати · 2026-yil

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.

Maqola ma’lumotlari
MualliflarAskarov, Ibragim R., Mominjonov, Mirjalol M., Askarov, Akmaljon N.
JurnalТоварлар кимёси ва халқ табобати
NashriyotТабобат академияси
ISSN2181-2977
Nashr sanasi2026-06-12
Jild5
Son2
Betlar45-75
TilIngliz
Ilmiy sohaKimyo
DOI10.55475/jcgtm/vol5.iss2.2026.662
Indeksga qo‘shilgan2026-08-26

DOI: 10.55475/jcgtm/vol5.iss2.2026.662 · Maqolaning asl sahifasi

Kalit so‘zlar

eugenol, 1,2,4-triazole, quantum-chemical modeling, DFT, ORCA, geometry optimization, Gibbs free energy, reaction energetics, SN2 mechanism, triazole derivatives, organic synthesis, molecular modeling, эвгенол, 1,2,4-триазол, квантово-химическое моделирование, DFT, ORCA, оптимизация геометрии, свободная энергия Гиббса, энергетика реакции, механизм SN2, производные триазола, органический синтез, молекулярное моделирование, Evgenol, 1,2,4-triazol, kvant-kimyoviy modellashtirish, DFT, ORCA, geometriya optimallashtirish, Gibbs erkin energiyasi, reaksiya energetikasi, SN2 mexanizmi, triazol hosilalari, organik sintez, molekulyar modellashtirish

Ilmiy soha

Kimyo

Iqtibos keltirish

APAAskarov, Ibragim R., Mominjonov, Mirjalol M., & Askarov, Akmaljon N. (2026). QUANTUM-CHEMICAL MODELING OF THE FORMATION REACTION OF A NOVEL EUGENOL-BASED 1,2,4-TRIAZOLE DERIVATIVE. Товарлар кимёси ва халқ табобати, 5(2), 45-75. https://doi.org/10.55475/jcgtm/vol5.iss2.2026.662
GOST (OAK)Askarov, Ibragim R., Mominjonov, Mirjalol M., Askarov, Akmaljon N. QUANTUM-CHEMICAL MODELING OF THE FORMATION REACTION OF A NOVEL EUGENOL-BASED 1,2,4-TRIAZOLE DERIVATIVE // Товарлар кимёси ва халқ табобати. – 2026. – T. 5, № 2. – P. 45-75. – DOI: 10.55475/jcgtm/vol5.iss2.2026.662.
MLAAskarov, Ibragim R., Mominjonov, Mirjalol M., and Askarov, Akmaljon N. “QUANTUM-CHEMICAL MODELING OF THE FORMATION REACTION OF A NOVEL EUGENOL-BASED 1,2,4-TRIAZOLE DERIVATIVE.” Товарлар кимёси ва халқ табобати, 5(2), 45-75, 2026. https://doi.org/10.55475/jcgtm/vol5.iss2.2026.662
ChicagoAskarov, Ibragim R., Mominjonov, Mirjalol M., and Askarov, Akmaljon N. “QUANTUM-CHEMICAL MODELING OF THE FORMATION REACTION OF A NOVEL EUGENOL-BASED 1,2,4-TRIAZOLE DERIVATIVE.” Товарлар кимёси ва халқ табобати, 5(2), 45-75 (2026). https://doi.org/10.55475/jcgtm/vol5.iss2.2026.662
HarvardAskarov, Ibragim R., Mominjonov, Mirjalol M., and Askarov, Akmaljon N (2026) ‘QUANTUM-CHEMICAL MODELING OF THE FORMATION REACTION OF A NOVEL EUGENOL-BASED 1,2,4-TRIAZOLE DERIVATIVE’, Товарлар кимёси ва халқ табобати, 5(2), 45-75. https://doi.org/10.55475/jcgtm/vol5.iss2.2026.662
BibTeX
@article{askarovibragimr2026,
  title = {QUANTUM-CHEMICAL MODELING OF THE FORMATION REACTION OF A NOVEL EUGENOL-BASED 1,2,4-TRIAZOLE DERIVATIVE},
  author = {Askarov, Ibragim R. and Mominjonov, Mirjalol M. and Askarov, Akmaljon N.},
  journal = {Товарлар кимёси ва халқ табобати},
  year = {2026},
  volume = {5},
  number = {2},
  pages = {45-75},
  doi = {10.55475/jcgtm/vol5.iss2.2026.662},
  url = {https://doi.org/10.55475/jcgtm/vol5.iss2.2026.662}
}

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