Microsolvation pattern of the hydrated radical anion of uracil: U-(H2O)(n) (n=3-5)
文献类型：期刊论文
| 作者 | Bao, Xiaoguang; Liang, Guoming; Wong, Ning-Bew; Gu, Jiande
|
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY A
 |
| 出版日期 | 2007-02-01 |
| 卷号 | 111期号:4页码:666-672 |
| ISSN号 | 1089-5639 |
| DOI | 10.1021/jp0647611 |
| 文献子类 | Article |
| 英文摘要 | The microsolvation patterns of the uracil radical anion in water clusters U-(H2O)(n) with n ranging from 3 to 5 were investigated by the density functional theory approach. The electron detachment energies (VDE) of the stable anionic complexes with different numbers of hydration water are predicted. The linear dependence of the VDE value of the most stable anionic complexes with respect to the hydration number suggests the importance of the clustered waters in the microsolvation of the radical anion of the nucleobases. The formation of the water clusters is found to be necessary in the most stable conformers of the tri-, tetra-, and pentahydrated radical anion of uracil. The microsolvation pattern with three or more well-separated hydration water molecules in the first hydration layer is less stable than the arrangement with the waters in tight clusters. The charge transfer between the anionic uracil and the hydration water is high. Good agreement between the experimental and the theoretical vertical detachment energy yield in this study further demonstrates the practicability of the B3LYP/DZP++ approach in the study of radical anions of the DNA subunits. |
| WOS关键词 | THEORETICAL AB-INITIO ; ELECTRON-AFFINITIES ; WATER CLUSTERS ; COVALENT ANION ; DNA ; STABILIZATION ; SPECTROSCOPY ; ATTACHMENT ; DENSITY ; THYMINE |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000243705200019 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/273341]  |
| 专题 | 药物发现与设计中心 中科院受体结构与功能重点实验室 新药研究国家重点实验室 |
| 通讯作者 | Liang, Guoming |
| 作者单位 | 1.Chinese Acad Sci, Shanghai Inst Mat Med, Shanghai Inst Biol Sci, State Key Lab Drug Res,Drug Design & Discovery Ct, Shanghai 201203, Peoples R China 2.Chongqing Normal Univ, Coll Chem, Chongqing 400047, Peoples R China 3.City Univ Hong Kong, Dept Biol & Chem, Kowloon, Hong Kong, Peoples R China |
| 推荐引用方式 GB/T 7714 | Bao, Xiaoguang,Liang, Guoming,Wong, Ning-Bew,et al. Microsolvation pattern of the hydrated radical anion of uracil: U-(H2O)(n) (n=3-5)[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2007,111(4):666-672. |
| APA | Bao, Xiaoguang,Liang, Guoming,Wong, Ning-Bew,&Gu, Jiande.(2007).Microsolvation pattern of the hydrated radical anion of uracil: U-(H2O)(n) (n=3-5).JOURNAL OF PHYSICAL CHEMISTRY A,111(4),666-672. |
| MLA | Bao, Xiaoguang,et al."Microsolvation pattern of the hydrated radical anion of uracil: U-(H2O)(n) (n=3-5)".JOURNAL OF PHYSICAL CHEMISTRY A 111.4(2007):666-672. |
入库方式： OAI收割
来源：上海药物研究所
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