Notable effect of water on excess electron attachment to aqueous DNA deoxyribonucleosides
文献类型：期刊论文
| 作者 | Zhang, Yan2; Wang, Jiayue1; Yang, Songqiu1 |
| 刊名 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
 |
| 出版日期 | 2019-05-07 |
| 卷号 | 21期号:17页码:8925-8932 |
| ISSN号 | 1463-9076 |
| DOI | 10.1039/c9cp00536f |
| 通讯作者 | Zhang, Yan(yan-zhang@sdu.edu.cn) |
| 英文摘要 | Computations using the combined quantum mechanical/molecular mechanical (QM/MM) method were performed to investigate excess electron attachment to and detachment from aqueous deoxyribonucleosides (dRNs). The QM/MM vertical electron affinities (VEAs) of four dRNs are higher than the values of the corresponding nucleobases by similar to 0.20 eV. The QM/MM diabatic electron affinities (AEAs) are much larger than the calculations of the implicit solvent model. Bulk water induces evident VEA and AEA increases and boosts the vertical detachment energies by over 1.20 eV. It affects excess electron attachment to and detachment from aqueous dRNs and stabilizes the anions. Moreover, the water molecules around deoxyadenosine (dA) anions form intermolecular hydrogen bonds with dA and break the intramolecular hydrogen bond of dA which had been found in the gas structure. In vertical electron attachment, similar to 50% of excess electrons would be delocalized over the water molecules around the dRNs. The anionic structural relaxations cause the transfer of similar to -0.30 e excess electrons from the water molecules to the dRN nucleobases. However, the main excess electrons (similar to -0.76 e) would be localized on dRN nucleobases in the stable anionic structure. |
| WOS关键词 | LOW-ENERGY ELECTRONS ; SOLVATED ELECTRONS ; HYDRATED ELECTRONS ; RADICAL-ANIONS ; STRAND BREAKS ; DAMAGE ; NUCLEOTIDES ; NUCLEOSIDES ; PRECURSORS ; REACTIVITY |
| 资助项目 | National Natural Science Foundation of China[21773226] ; National Natural Science Foundation of China[21873100] ; State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000474599300029 |
| 出版者 | ROYAL SOC CHEMISTRY |
| 资助机构 | National Natural Science Foundation of China ; National Natural Science Foundation of China ; State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS ; State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS ; State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS ; State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS ; State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/173694]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 通讯作者 | Zhang, Yan |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Zhongshan Rd 457, Dalian 116023, Peoples R China 2.Shandong Univ, Inst Mol Sci & Engn, Binhai Rd 72, Qingdao 266237, Shandong, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Yan,Wang, Jiayue,Yang, Songqiu. Notable effect of water on excess electron attachment to aqueous DNA deoxyribonucleosides[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2019,21(17):8925-8932. |
| APA | Zhang, Yan,Wang, Jiayue,&Yang, Songqiu.(2019).Notable effect of water on excess electron attachment to aqueous DNA deoxyribonucleosides.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,21(17),8925-8932. |
| MLA | Zhang, Yan,et al."Notable effect of water on excess electron attachment to aqueous DNA deoxyribonucleosides".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.17(2019):8925-8932. |
入库方式： OAI收割
来源：大连化学物理研究所
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