DOI: https://doi.org/10.55373/mjchem.v25i1.30

Keywords: N-(4-methoxyphenyl)-2-oxooxazolidine-3-sulfonamide; picric acid; charge transfer complex; TD-DFT; HOMO-LUMO; MEP

Abstract

The formation of a charge-transfer (CT) complex between the electron donor: N-(4-methoxyphenyl)-2-oxooxazolidine-3-sulfonamide (SOZ) and the acceptor molecule: picric acid (PiOH) with a 1:1 stoichiometry ratio in dichloromethane and chloroform at room temperature was studied using spectrophotometry. Various parameters were calculated and the polarity effects on these parameters were considered. IR spectroscopy confirmed the presence of different functional groups in the complex. The experimental results were supplemented by quantum calculations, Density Functional and Time-Dependent Functional Theories (DFT and TD-DFT) at the B3LYP level. Theoretical UV-visible and simulated IR spectra were obtained using B3LYP/6-311G(d,p) and compared with experimental results. Mulliken charge, MEP, HOMO and LUMO energy values were calculated, and NBO analysis was performed on the optimized charge transfer complex.