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F 64 PcVO, the vanadyl complex of the perfluoro-isopropyl-substituted perfluorophthalocyanine ligand F 64 PcH 2 , exhibits interesting electronic properties compared to related vanadyl phthalocyanine complexes. X- and W-band continuous-wave electron paramagnetic resonance (CW EPR) of undiluted F 64 PcVO powders illustrate the absence of  π - π  stacking in these materials due to the bulky substituents. Furthermore, pulsed EPR and electron nuclear double resonance (ENDOR) experiments in combination with density functional theory (DFT) computations were used to determine the principal  g  values and the  51 V,  14 N,  1 H and  19 F hyperfine couplings of a frozen ethanol solution of F 64 PcVO. The axial ligation of ethanol to vanadium was proven. Axial accessibility of the vanadyl center combined with the high solubility of the complex in different solvents make F 64 PcVO an interesting molecule for catalytic applications.

Electron Paramagnetic Resonance and DFT Analysis of the Effects of Bulky Perfluoroalkyl Substituents on a Vanadyl Perfluoro Phthalocyanine