Double vanadyl-carrying phenanthroline complexes: template synthesis and DFT study

Abstract

Three new Oxo vanadium(IV) complexes were synthesized by the template reactions of 1,10-phenanthroline-2-carboxyaldehyde and vanadium(IV) sulfate with three different diamines. The structures of complexes were elucidated by measuring their FT-IR, UV–Vis, LC/+ ESI MS spectra and thermogravimetric analysis and molar conductance. Meantime, the molecular configuration of complexes and their FT-IR spectra were calculated at B3LYP level with the density functional theory. The LanL2DZ basis set was used for the optimization of the complexes, whilst the 6-311G basis set was used for the calculation of infrared spectra. The length of the coordinate bonds of the complexes was obtained together with parameters such as the bond angles, the dihedral angles, and HOMO–LUMO level energies. The individual FT-IR spectrum for each complex obtained from the density functional theory was found to be in good agreement with that of the experimental FT-IR spectrum.