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	Prediction and evaluation of the piperonylidene analogue of pbn by dft calculations & nbt reduction mediated spectral assay
	Ji Yi-Qiong1,3; Wang Zhao-Yi1; Wang Lan-Fen1; Liu Ke-Jian2; Liu Yang1,3
刊名	Chinese journal of chemistry
	2008-10-01
卷号	26期号:10页码:1780-1786
关键词	Superoxide Spin trapping Phosphoryl group Nbt Lumo
ISSN号	1001-604X
通讯作者	Liu yang(yliu@iccas.ac.cn)
英文摘要	Two linear spin traps, alpha-piperonyl-n-tert-butylnitrone (pibn) and its phosphoryl analogue n-(alpha-piperonylidene)-1-diethoxyphosphoryl-1-methylethylamine n-oxide (pipn), have been first synthesized and structurally characterized. to improve the limitation in evaluating the kinetics of o(2)(-center dot) -spin trapping in the aqueous solution, a nitroblue tetrazolium (nbt)-mediated spectral assay has been first fulfilled and examined in this work. on the other hand, to simplify the theoretical prediction on the kinetics, a density functional theory (dft) lumo calculation at the b3lyp/6-311+g(d,p)//b3lyp/6-31g(d) level has been comparatively performed. all the results, when combined with calculating their optimized spin adducts, reveal that an introduction of the phosphoryl group not only can significantly stabilize its superoxide spin adducts, but increases the rate constant for the o(2)(-center dot) -spin trapping as well.
WOS关键词	ELECTRON-SPIN-RESONANCE ; CYCLIC NITRONES ; RADICAL-ADDITION ; RATE CONSTANTS ; N-OXIDE ; SUPEROXIDE ; TRAP ; ADDUCTS ; EPR ; DEPMPO
WOS研究方向	Chemistry
WOS类目	Chemistry, Multidisciplinary
语种	英语
出版者	WILEY-V C H VERLAG GMBH
WOS记录号	WOS:000260702500004
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2389296
专题	中国科学院大学
通讯作者	Liu Yang
作者单位	1.Chinese Acad Sci, State Key Lab Struct Chem Unstable & Stable Speci, Ctr Mol Sci, Inst Chem, Beijing 100190, Peoples R China 2.Univ New Mexico, Coll Pharm, Albuquerque, NM 87131 USA 3.Chinese Acad Sci, Grad Sch, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Ji Yi-Qiong,Wang Zhao-Yi,Wang Lan-Fen,et al. Prediction and evaluation of the piperonylidene analogue of pbn by dft calculations & nbt reduction mediated spectral assay[J]. Chinese journal of chemistry,2008,26(10):1780-1786.
APA	Ji Yi-Qiong,Wang Zhao-Yi,Wang Lan-Fen,Liu Ke-Jian,&Liu Yang.(2008).Prediction and evaluation of the piperonylidene analogue of pbn by dft calculations & nbt reduction mediated spectral assay.Chinese journal of chemistry,26(10),1780-1786.
MLA	Ji Yi-Qiong,et al."Prediction and evaluation of the piperonylidene analogue of pbn by dft calculations & nbt reduction mediated spectral assay".Chinese journal of chemistry 26.10(2008):1780-1786.

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