Correlation between computer models of structure of 5-sulfosalicylato Zr(IV) phthalocyanine with results obtained by NMR, ESI-MS and UV–Vis spectra

Abstract The structure of the complex of 5-sulfasalicilato zirconium (IV) phthalocyanine was studied with 1D, 2D 1H NMR and 1H–14N NMR spectroscopy and electro spray ionization mass spectrometry (ESI-MS). The computer models of this complexes was created with program HyperChem 7.0. The strong correlation between geometrically optimized molecule structure and location of characteristic signals in NMR spectra was observed. The ability of the metal in this complex for extra coordination of solvent molecules was confirmed by ESI-MS spectra and computer optimization of the structure of this complex with extra coordinated solvent ligand. Also the type of dimerization of complexes in water solution, that was confirmed by UV–Vis absorption and emission spectra, was founded with the aid of computer energy optimization of geometry of dimer system.