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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
2008-10-01
Source PublicationCHINESE JOURNAL OF CHEMISTRY
ISSN1001-604X
Volume26Issue:10Pages:1780-1786
AbstractTwo 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.
KeywordSuperoxide Spin Trapping Phosphoryl Group Nbt Lumo
Indexed BySCI ; IC
Language英语
WOS IDWOS:000260702500004
PublisherWILEY-V C H VERLAG GMBH
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Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/64628
Collection中国科学院化学研究所
Corresponding AuthorLiu Yang
Affiliation1.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
Recommended Citation
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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