Theoretical investigation of the spectroscopic, electronic and drug-free properties of 4-((6,7- dihidroksi-2-okso-2H-kromen-4-IL) metilamino)-N (3.4-dimetiloksiazol-5- IL) benzenesulfonamide compound

Sulfonamides or "sulfa drugs" are a group of drugs used to treat bacterial infections. They may be prescribed to treat urinary tract infections, bronchitis, eye infections, bacterial meningitis, pneumonia, ear infections, severe burns, traveler's diarrhea, and other conditions. In this thesis, it was first determined that 4- ((6,7-dihydroxy-2-oxo-2H-chromen-4-yl) methylamino) -N-(3,4-dimethyloxoazol-5-yl) benzenesulfonamide compound synthesized by Şeref Karadeniz. Stable structure was obtained by performing geometry optimization calculation and bond lengths, bond angles and torsion angles were determined. These structural parameters were compared with similar molecules found in the literature. Then, its spectroscopic properties such as FT-IR, 1H-NMR and 13C-NMR were calculated theoretically. The vibrational frequencies of the compound were assigned. The calculated theoretical results were compared with the experimental data. Finally, the electronic energies, dipole moments, highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) energies, polarizability and hyperpolarizability values, molecular potential energy surface (MEP) of the studied compound were calculated and it was determined whether it exhibits drug properties in ADME work was carried out. Keywords: FT-IR, NMR, NLO, DFT, HOMO-LOMO, ADME