Tetra(1,2,5-thiadiazolo)porphyrazines. 10. Synthesis, spectral characterization and DFT study of complexes with yttrium(III) and lutetium(III)

First complexes of rare earth elements - yttrium(III) and lutetium(III) – with tetra(1,2,5-thiadiazolo)porphyrazine were prepared and characterized. [Display omitted] •Complexes of 1,2,5-thiadiazole fused porphyrazine with REE - YIII and LuIII were prepared.•Peculiarities of their vibrational and electronic spectra are discussed.•Only negative molecular ions are observed in MALDI mass-spectra.•DFT calculations indicate considerable doming of the macrocycle. First complexes of tetra(1,2,5-thiadiazolo)porphyrazine with representatives of rare earth elements [TSDPzM(acac)] (M = Y and Lu) were prepared by complexation of the metal free macrocycle [TSDPzH2] with YIII and LuIII acetylacetonates in o-dichlorobenzene in the presence of DBU. The obtained complexes were characterized by MALDI-TOF mass-spectrometry, IR spectroscopy and by electronic absorption and fluorescence emission spectra. The DFT calculations performed for the model complexes [TSDPzM(Cl)] evidence that coordination of Y and Lu leads to considerable doming deformation of the TSDPz macrocycle and were used for the assignment of the characteristic bands observed in the experimental IR spectra.