Товарлар кимёси ва халқ табобати 4-том 2-нөмір (2025) · 15-36-беттер
REACTIVITY AND STABILITY OF USNIC ACID: QUANTUM CHEMICAL CALCULATIONS
Koraboyeva, Gulnozakhon I., Jalolov, Iqbol J., Kazimova, Sevara B.
Аңдатпа
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.
усниновая кислотаполикетидквантовая химияGaussian 09DFTмолекулярное моделированиеusnic acidpolyketidequantum chemistryGaussian 09
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