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

doi:10.3109/10715761003758130

CORC > 化学研究所 > 中国科学院化学研究所

	Effect of 2, 5-substituents on the stability of cyclic nitrone superoxide spin adducts: A density functional theory approach
	Du, Li-Bo 1; Wang, Lan-Fen 1; Liu, Yang-Ping 1,2; Jia, Hong-Ying 1; Liu, Yang 1; Liu, Ke-Jian 3; Tian, Qiu 1
刊名	FREE RADICAL RESEARCH
	2010-07-01
卷号	44 期号:7 页码:751-762
关键词	Spin Trapping Dft Calculations Superoxide Anion Nitrone
ISSN号	1071-5762
DOI	10.3109/10715761003758130
英文摘要	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.
语种	英语
出版者	INFORMA HEALTHCARE
WOS记录号	WOS:000278822000005
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/68715]
专题	中国科学院化学研究所
通讯作者	Liu, Yang
作者单位	1.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
推荐引用方式 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.