Synthesis, Characterization and Computational insights of Pyrazolyl-tetrahydrofuran Derivatives
DOI:
https://doi.org/10.55544/jrasb.4.3.17Keywords:
Pyrazole, Antimicrobials, Density Functional Theory, Molecular Electrostatic Potential, Frontier Molecular OrbitalAbstract
Compounds 1 and 2 were synthesized from their respective esters and their DFT calculations were conducted using Gaussian 16 software to analyze the quantum chemical properties of the two drug molecules, as 1 and 2 respectively. Geometric optimization was carried out using B3LYP/6-31++G(d,p) theoretical levels. Visualization of molecular surfaces and other properties was performed using Gauss View 6.0. The reactivity and stability of the complexes were explored through frontier molecular orbital (FMO) analysis. Additionally, the molecular electrostatic potential (MEP) was evaluated to identify electrophilic and nucleophilic reactive sites.
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