ICCAS OpenIR
Effect of 2, 5-substituents on the stability of cyclic nitrone superoxide spin adducts: A density functional theory approach
Du, Li-Bo1; Wang, Lan-Fen1; Liu, Yang-Ping1,2; Jia, Hong-Ying1; Liu, Yang1; Liu, Ke-Jian3; Tian, Qiu1
2010-07-01
Source PublicationFREE RADICAL RESEARCH
ISSN1071-5762
Volume44Issue:7Pages:751-762
AbstractIn 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.
KeywordSpin Trapping Dft Calculations Superoxide Anion Nitrone
DOI10.3109/10715761003758130
Indexed BySCI
Language英语
WOS IDWOS:000278822000005
PublisherINFORMA HEALTHCARE
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/68716
Collection中国科学院化学研究所
Corresponding AuthorLiu, Yang
Affiliation1.Chinese Acad Sci, Inst Chem, State Key Lab SCUSS, Beijing 100190, Peoples R China
2.Ohio State Univ, Ctr Biomed EPR Spect & Imaging, Davis Heart & Lung Res Inst, Div Cardiovasc Med,Dept Internal Med, Columbus, OH 43210 USA
3.Univ Mexico, Coll Pharm, Albuquerque, NM 87131 USA
Recommended Citation
GB/T 7714
Du, Li-Bo,Wang, Lan-Fen,Liu, Yang-Ping,et al. Effect of 2, 5-substituents on the stability of cyclic nitrone superoxide spin adducts: A density functional theory approach[J]. FREE RADICAL RESEARCH,2010,44(7):751-762.
APA Du, Li-Bo.,Wang, Lan-Fen.,Liu, Yang-Ping.,Jia, Hong-Ying.,Liu, Yang.,...&Tian, Qiu.(2010).Effect of 2, 5-substituents on the stability of cyclic nitrone superoxide spin adducts: A density functional theory approach.FREE RADICAL RESEARCH,44(7),751-762.
MLA Du, Li-Bo,et al."Effect of 2, 5-substituents on the stability of cyclic nitrone superoxide spin adducts: A density functional theory approach".FREE RADICAL RESEARCH 44.7(2010):751-762.
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