A Multifrequency (X-, Q-, and W-band) EPR and DFT Study of a Photopolymerizable Dental Resin

Abstract

The free radicals generated during the polymerization process of Z100 (3 M ESPE) dental resin were examined by electron paramagnetic resonance (EPR) in X-, Q- and W-bands. Experimental generation and spectra simulations were associated with density functional theory (DFT) calculations to determine the molecular structure and explain the EPR spectrum formation. It was assumed that the EPR spectrum was formed by the sum of two different types of radicals: “propagating” and allylic. The spectra simulations and DFT calculations showed good agreement, indicating that the proposed model fully explained the nine lines of the EPR spectrum in X-band and showed that the spectrum formation is the sum of “9 + 5” lines, rather than the “5 + 4” lines predicted early. Simulations in Q- and W-bands showed very close correlation and were essential to support the proposed model.

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Acknowledgments

We thank the EPR Division of Bruker-BioSpin GmbH (Germany) for recording the spectra in W-band, Dr. Otaciro Rangel Nascimento and José Fernando Lima (of the “Sergio Mascarenhas” Molecular Biophysics Group, USP, São Carlos, Brazil) for EPR spectra in Q-band, and Dr. Julian G. Leprince (Université Catholique de Louvain, Belgium), for his valuable insights/assistance in discussions concerning this research.

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Correspondence to Bruno Luiz Santana Vicentin.

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da Silva Fontes, A., Vicentin, B.L.S., Valezi, D.F. et al. A Multifrequency (X-, Q-, and W-band) EPR and DFT Study of a Photopolymerizable Dental Resin. Appl Magn Reson 45, 681–692 (2014). https://doi.org/10.1007/s00723-014-0546-2

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Keywords

  • Electron Paramagnetic Resonance
  • Electron Paramagnetic Resonance Spectrum
  • Density Functional Theory Calculation
  • Hyperfine Interaction
  • Spectrum Simulation