2022-09

Fourth International Conference on Advanced Science and Engineering (4th ICOASE) at UOZ

Abstract: New complexes and adducts of xanthate of the general formula [M(2-MeOEtXant)2] and [M(2-MeOEtXant)2.nL] Where M= Mn(ΙΙ) Fe(ΙΙ), Co(ΙΙ), Ni(ΙΙ), Cu(ΙΙ) and Zn(ΙΙ), and (2-MeoEtXant)=2-Methoxyethylxanthate, and when n=2 L= Pyridine, Piperidine & Quinoline when n=1, L= ethylenediamine, (1,10)-phenanthroline, have been prepared and characterized on the basis of their physical properties by using spectral methods 1H-NMR, 13C-NMR, FTIR,XRD, metal analysis, electronic spectra and magnetic properties. Based on effective magnetic moment and electronic spectra, the complexes of the type [M(2-MeOEtXant)2] indicate a tetrahedral geometry while the complexes of the type[M(2-MeOEtxant)2.nL] have an octahedral geometry. The density functional theory (DFT) calculations of ligand and their complexes were performed by the DFT/B3LYP/6-311++G(d,p) method to obtain the optimized molecular geometry, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), thermodynamic parameters and other various electronic properties.