Prediction and Evaluation of the Piperonylidene Analogue of PBN by DFT Calculations & NBT Reduction Mediated Spectral Assay
文献类型：期刊论文
| 作者 | Ji Yi-Qiong1,3; Wang Zhao-Yi1; Wang Lan-Fen1; Liu Ke-Jian2; Liu Yang1,3 |
| 刊名 | CHINESE JOURNAL OF CHEMISTRY
 |
| 出版日期 | 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 |
| 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. |
| 语种 | 英语 |
| WOS记录号 | WOS:000260702500004 |
| 出版者 | WILEY-V C H VERLAG GMBH |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/64627]  |
| 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, 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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来源：化学研究所
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