Methoxyphenyl N-sulfamoyloxazolidinone Cu(II) and Co(II) complexes: Synthesis, DFT/B3LYP (B2PLYP) study and molecular docking

Publication date: Available online 10 October 2019Source: Journal of Molecular StructureAuthor(s): Dounia Guibedj, Hadjer Bougherara, Mekki Kadri, Hocine Akkari, Malika Berredjem, Amira KhaledAbstractInteractions of methoxyphenyl N-sulfamoyloxazolidinone (SOZ) with Cu(II) and Co(II) ions in ethanol at 25 °C were studied experimentally using UV–Vis spectrophotometry. The data processing with a nonlinear least square fitting allowed the determination of stoichiometries, stability constants of the complexes and species distribution diagrams for each complex against lig and concentration.The solid-state complexes were synthesized and characterized by FT-IR,1 HNMR, thermogravimetric analysis techniques (TGA) and differential scanning calorimetry (DSC) to account for the thermal decomposition of Cu(II) complex.DFT study was performed to obtain insights on SOZ: Cu(II) and/or Co(II) interaction. First, the predicted structural properties of the ligand were compared with the experimental ones obtained from crystallographic data. DFT calculations were performed at B3LYP, B3LYP-D3, B2PLYP and B2PLYP-D3 levels with the same 6–311++G(d,p) basis set and consequently the performance of each exchange functional was tested in the structural properties prediction. Also, global and local chemical reactivity parameters were computed.The most stable metal complexes (1:2) were optimized at B3LYP level in ethanol medium with the CPCM model. Computed FT-IR spectra and TD-DFT results agree wit...
Source: Journal of Molecular Structure - Category: Molecular Biology Source Type: research