Evidence map›Paper›PMID 20370568›Full record

ArticleFree radical research2010

Effect of 2, 5-substituents on the stability of cyclic nitrone superoxide spin adducts: A density functional theory approach.

Li-Bo Du, Lan-Fen Wang, Yang-Ping Liu, Hong-Ying Jia, Yang Liu, Ke-Jian Liu, Qiu Tian

Abstract read
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In one paragraph

Article in Free radical research, 2010. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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1 · What the graph read from it

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4 · The record

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5 · Who and what money

Authors and funding

7 authors.

Li-Bo DuInstitute of Chemistry, The Chinese Academy of Sciences, Beijing, P R China.
Lan-Fen Wang
Yang-Ping Liu
Hong-Ying Jia
Yang Liu
Ke-Jian Liu
Qiu Tian

Funding

Effect of tissue pO2 on free-radical damage in strokeR01AG031725 · NIA · UNIVERSITY OF NEW MEXICO · PI LIU, KE JIAN · 2007 to 2011
$1.5M
NIA NIH HHS R01 AG031725
6 · The paper itself

Abstract

In the present study, five cyclic nitrone superoxide spin adducts, i.e. DMPO-OOH, M(3)PO-OOH, EMPO-OOH, DEPMPO-OOH and DEPDMPO-OOH, were chosen as model compounds to investigate the effect of 2,5-subsitituents on their stability, through structural analysis and decay thermodynamics using density functional theory (DFT) calculations. Analysis of the optimized geometries reveals that none of the previously proposed stabilizing factors, including intramolecular H-bonds, intramolecular non-bonding interactions, bulky steric protection nor the C(2)-N(1) bond distance can be used to clearly explain the effect of 2,5-substituents on the stability of the spin adducts. Subsequent study found that spin densities on the nitroxyl nitrogen and oxygen are well correlated with the half-lives of the spin adducts and consequently are the proper parameters to characterize the effect of 2,5-substituents on their stability. Examination of the decomposition thermodynamics further supports the effect of the substituents on the persistence of cyclic nitrone superoxide spin adducts.

Indexed as

Spin LabelsCyclic N-OxidesElectron Spin Resonance SpectroscopyModels, ChemicalMolecular StructureNitrogen OxidesPyrrolesSpin TrappingSuperoxides2,5,5-trimethyl-1-pyrroline N-oxide2-ethoxycarbonyl-2-methyl-3,4-dihydro-2H-pyrrole-1-oxide5,5-dimethyl-1-pyrroline-1-oxide5-diethoxyphosphoryl-5-methyl-1-pyrroline N-oxideCyclic N-Oxides(diethoxyphosphoryl)-5-methylpyrroline N-oxideNitrogen OxidesnitronesPyrrolesSpin LabelsSuperoxides

Identifiers

PMID20370568
PMCPMC3074479

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.