Electron Paramagnetic Resonance and DFT Analysis of the Effects of Bulky Perfluoroalkyl Substituents on a Vanadyl Perfluoro Phthalocyanine
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Hans Moons
Abstract
F64PcVO, the vanadyl complex of the perfluoro-isopropyl-substituted perfluorophthalocyanine ligand F64PcH2, exhibits interesting electronic properties compared to related vanadyl phthalocyanine complexes. X- and W-band continuous-wave electron paramagnetic resonance (CW EPR) of undiluted F64PcVO 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 51V, 14N, 1H and 19F hyperfine couplings of a frozen ethanol solution of F64PcVO. 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 F64PcVO an interesting molecule for catalytic applications.
Dedicated to: Kev Salikhov on the occasion of his 80th birthday.
Acknowledgement
Partial support from the National Science Foundation (SMG) is gratefully acknowledged. SVD thanks the Fund for Scientific Research – Flanders for support (Grant G.0687.13).
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Articles in the same Issue
- Frontmatter
- Preface
- Basic and Combination Cross-Features in X- and Q-band HYSCORE of the 15N Labeled Bacteriochlorophyll a Cation Radical
- An EPR Study of Small Magnetic Nanoparticles
- Magnetic Resonance Study of the Spin-1/2 Quantum Magnet BaAg2Cu[VO4]2
- Triarylmethyl Radicals: An EPR Study of 13C Hyperfine Coupling Constants
- Natural Abundance Nitrogen-15 NMR in Thermotropic Liquid Crystals With Cyano-Group
- Surface Hydroxyl OH Defects of η-Al2O3 and χ-Al2O3 by Solid State NMR, XRD, and DFT Calculations
- THz ESR study of Spinel Compound GeCo2O4
- Self-Association of Glycyrrhizic Acid. NMR Study
- A Site-Specific Study of the Magnetic Field-Dependent Proton Spin Relaxation of an Iridium N-Heterocyclic Carbene Complex
- Multifrequency Multiresonance EPR Investigation of Halogen-bonded Complexes Involving Neutral Nitroxide Radicals
- Electron Paramagnetic Resonance and DFT Analysis of the Effects of Bulky Perfluoroalkyl Substituents on a Vanadyl Perfluoro Phthalocyanine
- Coordination of the Mn4+-Center in Layered Li[Co0.98Mn0.02]O2 Cathode Materials for Lithium-Ion Batteries
- Triarylmethyl Radical: EPR Signal to Noise at Frequencies between 250 MHz and 1.5 GHz and Dependence of Relaxation on Radical and Salt Concentration and on Frequency
