Combination of neural networks and DFT calculations for the comprehensive analysis of FDMPO radical adducts from fast isotropic electron spin resonance spectra

K. Makarova, E.V. Rokhina, E.A. Golovina, H. van As, J. Virkutyte

Research output: Contribution to journalArticleAcademicpeer-review

11 Citations (Scopus)

Abstract

The 4-hydroxy-5,5-dimethyl-2-trifluoromethylpyrroline-1-oxide (FDMPO) spin trap is very attractive for spin trapping studies due to its high stability and high reaction rates with various free radicals. However, the identification of FDMPO radical adducts is a challenging task since they have very comparable Electron Spin Resonance (ESR) spectra. Here we propose a new method for the analysis and interpretation of the ESR spectra of FDMPO radical adducts. Thus, overlapping ESR spectra were analyzed using computer simulations. As a result, the N- and F-hyperfine splitting constants were obtained. Furthermore, an artificial neural network (ANN) was adopted to identify radical adducts formed during various processes (e.g., Fenton reaction, cleavage of peracetic acid over MnO2, etc.). The ANN was effective on both “known” FDMPO radical adducts measured in slightly different solvents and not a priori “known” FDMPO radical adducts. Finally, the N- and F-hyperfine splitting constants of ·OH, ·CH3, ·CH2OH, and CH3(C-O)O· radical adducts of FDMPO were calculated using density functional theory (DFT) at the B3LYP/6-31G(d,p)//B3LYP/6-31G++//B3LYP/EPR-II level of theory to confirm the experimental data.
Original languageEnglish
Pages (from-to)443-451
JournalThe Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment, & General Theory
Volume116
Issue number1
DOIs
Publication statusPublished - 2012

Keywords

  • hyperfine coupling-constants
  • biological-systems
  • epr spectroscopy
  • simulation
  • parameters
  • chemistry
  • mixtures
  • hydrogen
  • dimethyl
  • density

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