Synthesis and Spectral Identification of Some New Schiff Base Compounds: A HOMO-LUMO Study of Frontier Molecular Orbitals
نویسندگان
1 Department of Chemistry, College of Science, University of Thi-Qar, Thi-Qar, Iraq
2 Department of Chemistry, College of Science, University of Thi-Qar, Thi-Qar, Iraq
doi
10.48309/ajca.2025.476161.1663چکیده
Three new Schiff bases (L1–L3) were produced from 4-aminoantipyrine. In the first step, 4-aminoantipyrine reacted with three distinct aldehydes; and in the second step, the obtained compound interacted with 1H-1,2,4-thriazolo-3,5-diamine to produce the desired compounds. Elemental analysis (CHN), 1H-NMR, 13C-NMR, and infrared spectra transformed using Fourier transform (FT-IR) were used to evaluate the properties and structures of ligands. The 6-31G+ (d,,p) basis set, the DFT-based B3LYP approach, and the Gaussian 09 software program served as the foundation for the theoretical explanations. In addition, one of the produced molecules has good antioxidant activity when tested for antioxidant activity using the DPPH scavenger.
