Difluorosilicon(IV) octapropylporphyrazine F 2 SiPzPr 8 was synthesized by reaction of metal-free octapropylporphyrazine with HSiCl 3 in refluxing pyridine, followed by axial fluorination with hydrofluoric acid. The molecular structure was determined by single-crystal X-ray diffraction, revealing a slight distortion of the porphyrazine macrocycle due to intermolecular interactions in the solid state. The sublimation enthalpy and entropy were determined using Knudsen's effusion method and were found to be Δ subl H = 191(4) kJ·mol -1 and Δ subl S = 293(2) J·mol -1 ·K -1 . TDDFT (CAM-B3LYP/def2-TZVP, CPCM) reproduced the experimental electronic absorption spectrum and DFT (PBE0/def2-TZVP) calculations assigned the Si‣F, macrocyclic and alkyl vibrational modes in the IR spectrum. Electrochemical and photophysical data are consistent with those of related porphyrazine complexes.
Rychikhina et al. (2026) studied this question.