| Superoxide radical anion adduct of 5,5-dimethyl-1-pyrroline N-oxide (DMPO). 2. The thermodynamics of decay and EPR spectral properties. | |
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MedLine Citation:
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PMID: 16833946 Owner: NLM Status: MEDLINE |
Abstract/OtherAbstract:
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The formation of the superoxide radical anion (O2*-) adduct of the nitrone 5,5-dimethyl-1-pyrroline N-oxide (DMPO) as detected by electron paramagnetic resonance (EPR) spectroscopy is one of the most common techniques for O2*- detection in chemical and biological systems. However, the nature of DMPO-O2H has confounded spin-trapping investigators over the years, since there has been no independently synthesized DMPO-O2H to date. A density functional theory (DFT) approach was used to predict the isotropic hyperfine coupling constants arising from the N, beta-H, and gamma-H nuclei of DMPO-O2H using explicit interactions with water molecules as well as via a bulk dielectric effect employing the polarizable continuum model (PCM). Theoretical calculation on the thermodynamics of DMPO-O2H decay shows favorable intramolecular rearrangement to form a nitrosoaldehyde and a hydroxyl radical as products, consistent with experimental observations. Some pathways for the bimolecular decomposition of DMPO-O2H and DMPO-OH have also been computed. |
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Authors:
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Frederick A Villamena; John K Merle; Christopher M Hadad; Jay L Zweier |
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Publication Detail:
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Type: Journal Article; Research Support, N.I.H., Extramural; Research Support, Non-U.S. Gov't; Research Support, U.S. Gov't, Non-P.H.S. |
Journal Detail:
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Title: The journal of physical chemistry. A Volume: 109 ISSN: 1089-5639 ISO Abbreviation: J Phys Chem A Publication Date: 2005 Jul |
Date Detail:
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Created Date: 2006-07-12 Completed Date: 2007-07-12 Revised Date: 2007-12-03 |
Medline Journal Info:
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Nlm Unique ID: 9890903 Medline TA: J Phys Chem A Country: United States |
Other Details:
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Languages: eng Pagination: 6089-98 Citation Subset: IM |
Affiliation:
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Center for Biomedical EPR Spectroscopy and Imaging, The Davis Heart and Lung Research Institute, College of Medicine, The Ohio State University, Columbus, Ohio 43210, USA. villamena-1@medctr.osu-edu |
Export Citation:
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| MeSH Terms | |
Descriptor/Qualifier:
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Anions
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chemistry Cyclic N-Oxides / chemistry* Electron Spin Resonance Spectroscopy* Electrons Hydroxyl Radical / chemistry Kinetics Models, Chemical Models, Molecular Molecular Structure Oxidation-Reduction Spin Labels* Spin Trapping* Superoxides / chemistry* Thermodynamics |
| Grant Support | |
ID/Acronym/Agency:
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HL38324/HL/NHLBI NIH HHS; HL63744/HL/NHLBI NIH HHS; HL65608/HL/NHLBI NIH HHS |
| Chemical | |
Reg. No./Substance:
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0/Anions; 0/Cyclic N-Oxides; 0/Spin Labels; 11062-77-4/Superoxides; 3317-61-1/5,5-dimethyl-1-pyrroline-1-oxide; 3352-57-6/Hydroxyl Radical |
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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