Abstract
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•Novel cyclodiphosph(V)azane ligand and its erbium(III) complex were synthesized and characterized.•Analytical results have justified the [Er2L(H2O)6Cl6]⋅H2O composition.•Structure and spectra for the ligand and its erbium(III) complex were computed at the B3LYP/6-31G(d).•Different tautomers of the ligand were optimized at the ab initio DFT level.•Computed TD-DFT UV–VIS spectra show good agreement with measured electronic spectra.
Novel 1,3-bis(N1-4-amino-6-methoxypyrimidine-benzenesulfonamide-2,2,4,4-ethane-1,2-dithiol)-2,4-dichlorocyclodiphosph(V)azane (L), was prepared and their coordinating behavior towards the lanthanide ion Er(III) was studied. The structures of the isolated products are proposed based on elemental analyses, IR, UV–VIS., 1H NMR, 13C NMR, 31P NMR, SEM, XRD, mass spectra, effective magnetic susceptibility measurements and thermogravimetric analysis (TGA). Computational studies have been carried out at the DFT-B3LYP/6-31G(d) level of theory on the structural and spectroscopic properties of L and its binuclear Er(III) complex. Different tautomers of the ligand were optimized at the ab initio DFT level. Keto-form structure is about 17.7kcal/mol more stable than the enol form (taking zpe correction into account). Simulated IR frequencies were scaled and compared with that experimentally measured. TD-DFT method was used to compute the UV–VIS spectra which compared by the measured electronic spectra.