Abstract
► 3d-Electron populations of 5.72 are in agreement with ligand to dMn electron transfer. ► Sodium sulfamethazine acts as a center for nucleophilic reaction. ► Biological activity is affected by strength of ML bond. ► One cathodic peak (MnIIMnI) is observed.
[MnLCl(H2O)3]·H2O complex (HL=4-amino-N-(4,6-dimethyl-2-pyrimidinyl)benzenesulfonamide, sulfamethazine) has been synthesized and characterized by elemental analysis, TG/DTA, MS, FT-IR, UV–Vis, magnetic, electrochemical, and X-ray powder diffraction. The experimental studies were complemented by quantum chemical calculations at DFT/B3LYP level of theory. Sulfamethazine behaves as a mono-negatively bidentate ligand and interacts with Mn(II) ion through sulfonamidic (N15) and pyrimidic (N23) nitrogen atoms. Electronic structures were investigated using TD-DFT method and the descriptions of frontier molecular orbitals and the relocation of the electron density were determined. The voltammogram of NaL shows one irreversible one-electron process due to oxidation of p-amino group, and one anodic peak characteristic of reduction of SO2 group. The synthesized complex, in comparison to the parent drug, was screened for its antibacterial activity.