Staff Publications

Staff Publications

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    'Staff publications' is the digital repository of Wageningen University & Research

    'Staff publications' contains references to publications authored by Wageningen University staff from 1976 onward.

    Publications authored by the staff of the Research Institutes are available from 1995 onwards.

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Record number 417925
Title Combination of neural networks and DFT calculations for the comprehensive analysis of FDMPO radical adducts from fast isotropic electron spin resonance spectra
Author(s) Makarova, K.; Rokhina, E.V.; Golovina, E.A.; As, H. van; Virkutyte, J.
Source The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment, & General Theory 116 (2012)1. - ISSN 1089-5639 - p. 443 - 451.
DOI https://doi.org/10.1021/jp203491r
Department(s) Biophysics
Laboratory of Plant Physiology
Publication type Refereed Article in a scientific journal
Publication year 2012
Keyword(s) hyperfine coupling-constants - biological-systems - epr spectroscopy - simulation - parameters - chemistry - mixtures - hydrogen - dimethyl - density
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.
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