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Revista CON-CIENCIA
versão impressa ISSN 2310-0265
Resumo
NOGALES VERA, Jorge e CHOQUE ASPIAZU, Rigoberto. Reactive and Molecular properties of eucaliptol using Density Functional Theory DFT B3LYP/6-31G*. Rev.Cs.Farm. y Bioq [online]. 2023, vol.11, n.1, pp.3-21. ISSN 2310-0265. https://doi.org/10.53287/vmas5598it52h.
Introduction:
Eucalyptol was used in 2020 to treat coronavirus symptoms, in an attempt to understand the reactive behavior of the eucalyptol, a main molecule, and in order to have preliminary information for subsequent studies, this molecule was chosen in this study. A computational theoretical chemical study was carried out, molecular properties, values of bond lengths and angles, as well as chemical properties and chemical descriptors of interest in QSAR, energy and reactivity studies were calculated.
Objective:
To determine the molecular properties and reactivity descriptors of eucalyptol in order to understand the reactive behavior through the Density Functional Theory (DFT).
Method:
This computational study used the Hartree Fock methods and the DFT Density Functional Theory, the chemical properties and molecular descriptors for eucalyptol, simulated under vacuum conditions and in ethanolic medium, were compared with the reference data from the Data Bank. European. The ADME descriptors were calculated with the optimized structure, using the online servers SwissADME and ADMETlab.
Results:
Regarding the intramolecular bond lengths, it was found that there is no statistically significant difference between the bond lengths in the four quantum treatments. In the frontier orbitals, a band gap of 8.1 eV between the HOMO LUMO orbitals shows that the molecule is very stable, the HOMO-1 and LUMO+1 orbitals of 9.8eV indicate that a lot of energy would be needed for a transition to occur. electronics.
Conclusion:
The DFT B3LYP/6-31G theory was applied to the structure of eucalyptol, some geometric, electronic, chemical reactivity properties and ADME descriptors were investigated trying to understand the reactive behavior of this molecule, the energy of the HOMO-LUMO orbitals showed that the molecule has energetic stability, and the ADME descriptors suggest a good absorption through the membranes, finally eucalyptol is not mutagenic from the point of view of theoretical chemistry.
Palavras-chave : Eucalyptol; 1.8 cineol; DFT; reactivity descriptors; Fukui function.
