Reactivity and stability of usnic acid: quantum chemical calculations

Koraboyeva, Gulnozakhon I., Jalolov, Iqbol J., Kazimova, Sevara B.

Товарлар кимёси ва халқ табобати · 2025-yil

Annotatsiya

In this scientific study, the molecular structure, charge distribution, and bond lengths of usnic acid were investigated using ab initio quantum-chemical methods based on the Gaussian 09 software package. Calculations were carried out using the Density Functional Theory (DFT) method with the B3LYP functional and the 6-31G basis set. Avogadro 1.2.0 and GaussView 6.0.16 programs were employed as auxiliary tools for molecular modeling. As a result, the geometry of the molecule in its ground state, interatomic bond lengths, and the distribution of electronic charges were determined. The analysis of charge distribution enabled the assessment of electron density within the molecule, the identification of reactive sites, and the evaluation of the molecule’s electrostatic potential. Determination of bond lengths allowed prediction of the geometric stability, bond strength, and chemical reactivity of the molecule. The obtained results provide a basis for in-depth analysis of the spatial behavior and reactivity characteristics of the molecule. The findings of this study can serve as a theoretical foundation for understanding molecular-level interactions in drug design, materials science, and catalysis, as well as for modeling novel bioactive compounds.

Maqola ma’lumotlari
MualliflarKoraboyeva, Gulnozakhon I., Jalolov, Iqbol J., Kazimova, Sevara B.
JurnalТоварлар кимёси ва халқ табобати
NashriyotТабобат академияси
ISSN2181-2977
Nashr sanasi2025-09-19
Jild4
Son2
Betlar15-36
TilIngliz
Ilmiy sohaKimyo
DOI10.55475/jcgtm/vol4.iss2.2025.479
Indeksga qo‘shilgan2026-08-26

DOI: 10.55475/jcgtm/vol4.iss2.2025.479 · Maqolaning asl sahifasi

Kalit so‘zlar

усниновая кислота, поликетид, квантовая химия, Gaussian 09, DFT, молекулярное моделирование, usnic acid, polyketide, quantum chemistry, Gaussian 09, DFT, молекулярное моделирование, usnik kislota, poliketid, kvant kimyo, Gaussian 09, DFT, molekulyar modellashtirish

Ilmiy soha

Kimyo

Iqtibos keltirish

APAKoraboyeva, Gulnozakhon I., Jalolov, Iqbol J., & Kazimova, Sevara B. (2025). REACTIVITY AND STABILITY OF USNIC ACID: QUANTUM CHEMICAL CALCULATIONS. Товарлар кимёси ва халқ табобати, 4(2), 15-36. https://doi.org/10.55475/jcgtm/vol4.iss2.2025.479
GOST (OAK)Koraboyeva, Gulnozakhon I., Jalolov, Iqbol J., Kazimova, Sevara B. REACTIVITY AND STABILITY OF USNIC ACID: QUANTUM CHEMICAL CALCULATIONS // Товарлар кимёси ва халқ табобати. – 2025. – T. 4, № 2. – P. 15-36. – DOI: 10.55475/jcgtm/vol4.iss2.2025.479.
MLAKoraboyeva, Gulnozakhon I., Jalolov, Iqbol J., and Kazimova, Sevara B. “REACTIVITY AND STABILITY OF USNIC ACID: QUANTUM CHEMICAL CALCULATIONS.” Товарлар кимёси ва халқ табобати, 4(2), 15-36, 2025. https://doi.org/10.55475/jcgtm/vol4.iss2.2025.479
ChicagoKoraboyeva, Gulnozakhon I., Jalolov, Iqbol J., and Kazimova, Sevara B. “REACTIVITY AND STABILITY OF USNIC ACID: QUANTUM CHEMICAL CALCULATIONS.” Товарлар кимёси ва халқ табобати, 4(2), 15-36 (2025). https://doi.org/10.55475/jcgtm/vol4.iss2.2025.479
HarvardKoraboyeva, Gulnozakhon I., Jalolov, Iqbol J., and Kazimova, Sevara B (2025) ‘REACTIVITY AND STABILITY OF USNIC ACID: QUANTUM CHEMICAL CALCULATIONS’, Товарлар кимёси ва халқ табобати, 4(2), 15-36. https://doi.org/10.55475/jcgtm/vol4.iss2.2025.479
BibTeX
@article{koraboyevagulnozakhoni2025,
  title = {REACTIVITY AND STABILITY OF USNIC ACID: QUANTUM CHEMICAL CALCULATIONS},
  author = {Koraboyeva, Gulnozakhon I. and Jalolov, Iqbol J. and Kazimova, Sevara B.},
  journal = {Товарлар кимёси ва халқ табобати},
  year = {2025},
  volume = {4},
  number = {2},
  pages = {15-36},
  doi = {10.55475/jcgtm/vol4.iss2.2025.479},
  url = {https://doi.org/10.55475/jcgtm/vol4.iss2.2025.479}
}

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