The study examined a group of antibiotics called nitrofurans, Nitrofurantoin (NFT) and Nitrofurazone (NFZ) used to treat urinary and reproductive tract infections. A Gaussian mechanics program was used to arrive at theoretical information related to these compounds. The study relied on the use of density function theory (DFT, B3LYP) with the Gaussian program (09). It was applied to calculate the balanced geometric shape of nitrofurazone compound, as well as calculating the thermodynamic functions (E0, H0, A0, S0, CV), as well as some physical properties (EHOMO, ELUMO, IP). The vibrational spectra and frequencies were also studied. The aim of the study is to obtain theoretical information that will help researchers in the practical field to reach the most effective compounds of nitrofurans and those with the least harm to the human body.
Keywords: DFT, Nitrofurantoin, Nitrofurazone, Theoretical study
How to cite this article: Jasim NA; A Comparative DFT (B3LYP)Analysis of the Spectroscopic and Thermodynamic properties of Nitrofurantoin and Nitrofurazone antibiotic. Int J Drug Deliv Technol. 2026;16(1): 242-250. DOI: 10.25258/ijddt.16.1.26