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• W2034982007 abstract "The nitrone 5,5-dimethyl-1-pyrroline N-oxide (DMPO) has been the most widely used spin trap for the detection of transient free radicals in chemical, biological, and biomedical research using electron paramagnetic resonance (EPR) spectroscopy. A density functional theory (DFT) approach was used to predict the thermodynamics of formation of the superoxide anion/hydroperoxyl radical (O2•-/•O2H) adduct of DMPO as well as its pKa in aqueous systems. At the B3LYP/6-31+G(d,p)//B3LYP/6-31G(d) level, we predicted (in the gas phase and with a polarizable continuum model (PCM) for water) three conformational minima for both the DMPO−O2- and DMPO−O2H adducts. Using DFT and the PCM solvation method, the pKa of DMPO−O2H was predicted to be 14.9 ± 0.5. On the basis of free energy considerations, the formation of DMPO−O2H at neutral pH proceeds via initial addition of O2•- to DMPO to form the DMPO−O2- adduct and then subsequent protonation by water (or other acidic sources) to form DMPO−O2H. Under acidic conditions, the addition of •O2H to DMPO is predicted to be more exoergic than the addition of O2•- and is consistent with available experimental kinetic data." @default.
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• W2034982007 date "2005-06-17" @default.
• W2034982007 modified "2023-09-23" @default.
• W2034982007 title "Superoxide Radical Anion Adduct of 5,5-Dimethyl-1-pyrroline <i>N</i>-Oxide (DMPO). 1. The Thermodynamics of Formation and Its Acidity" @default.
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• W2034982007 doi "https://doi.org/10.1021/jp052431f" @default.
• W2034982007 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16833945" @default.
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