Synthesis, Theoretical Calculation Properties and Biological Activity Evaluation of Some Oxazolidinone derivatives

Hussein Abood  Idham

doi:10.51699/cajotas.v7i3.1730

Authors

Hussein Abood Idham Directorate General of Education Kirkuk, Kirkuk, Iraq

DOI:

https://doi.org/10.51699/cajotas.v7i3.1730

Keywords:

Heterocyclic compounds, Oxazolidinone, Computational Chemistry, E.Coli bacteria

Abstract

The synthesis of oxazolidinone derivatives from the Schiff bases which were previously prepared is described in this research paper and involves various substituents on the benzene ring at position para as mentioned in the experimental part. For the determination of structure and purity of the synthesized compounds, FT-IR, 1H-NMR and 13C-NMR spectroscopy analyses and elemental analysis have been carried out. In addition, theoretical calculation was done by using the Gaussian software to find out the most stable spatial conformation of the compounds at their lowest energy level. Therefore, stabilization energy, dipole moment, and frontier molecular orbital energies of the compounds were calculated including the calculation of energy of Highest Occupied Molecular Orbital (HOMO) and energy of Lowest Unoccupied Molecular Orbital (LUMO) and energy gap (ΔE Egap). Also, the effect of the substituents on stability of the compounds was investigated according to HOMO-LUMO energy gap. In addition, the biological activity of the compounds was studied. Compound H2 possessed a unique and strong inhibitory activity against bacteria, whereas compound H3 possessed a weak antibacterial activity. However, compounds H1, H4, and H5 did not possess any antibacterial activity.

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