Solvent effects on the excited state properties of 2-aminopurine - a theoretical study by the ONIOM and supramolecular method
文献类型：期刊论文
| 作者 | Zhang, RB; Ai, XC; Zhang, XK; Zhang, QY |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
 |
| 出版日期 | 2004-07-05 |
| 卷号 | 680期号:1-3页码:21-27 |
| 关键词 | 2-aminopurine Water Cluster Excited States Oniom Supramolecular Method |
| ISSN号 | 0166-1280 |
| DOI | 10.1016/j.theochem.2004.03.038 |
| 英文摘要 | yIn this paper, the micro-solvated effects on the lowest-energy vertical transition state and adiabatic excited states of 2-aminopurine (2Ap) were studied by Supramolecular method (B3LYP/6-31++G(d)) and ONIOM (B3LYP/6-31++G(d):PM3) method. The results are as follows: (1) In 2Ap molecule surrounded by six water molecules the pyramidalization of amino group in 2Ap almost disappears, and the hexatomic ring is obviously buckled. The adiabatic lowest-energy valence excitation of gaseous 2Ap also causes the disappearance of amino pyramidalization. (2) The energy for lowest-energy singlet pi --> pi* vertical transition in water is predicted as 3.99 and 4.29 eV by Supramolecular and ONIOM method, respectively. Both values are in good agreement with the reported experimental result, 4.11 eV. The energy for the second lowest-energy n --> pi* transition, 4.72 eV, by the Supramolecular method is obviously deviated from the reported experimental value 4.46 eV. The corresponding value given by the two-layer ONIOM method, 4.43 eV, is in good agreement with the experimental value. (3) The optimized energy of the fluorescent emission state (SI state) are 3.61 and 3.87 eV by Supramolecular and ONIOM methods, respectively. The calculated oscillator strengths, in both gas and water clusters, were compared with reported experimental and theoretical results. These results indicated that both Supramolecular and ONIOM methods, combined with TD DFT B3LYP/6311++ G(d), can provide good results of calculating excited state and spectra properties of 2Ap in condensed phase. This fact encouraged us to extend our study to 2Ap-T base pair and its solvated model so as to obtain the spectra properties of 2Ap in real DNA environment. (C) 2004 Elsevier B.V. All rights reserved. |
| 语种 | 英语 |
| WOS记录号 | WOS:000222666800004 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/55833]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Zhang, QY |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China 2.Chinese Acad Sci, Inst Chem, Ctr Mol Sci, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, RB,Ai, XC,Zhang, XK,et al. Solvent effects on the excited state properties of 2-aminopurine - a theoretical study by the ONIOM and supramolecular method[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2004,680(1-3):21-27. |
| APA | Zhang, RB,Ai, XC,Zhang, XK,&Zhang, QY.(2004).Solvent effects on the excited state properties of 2-aminopurine - a theoretical study by the ONIOM and supramolecular method.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,680(1-3),21-27. |
| MLA | Zhang, RB,et al."Solvent effects on the excited state properties of 2-aminopurine - a theoretical study by the ONIOM and supramolecular method".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 680.1-3(2004):21-27. |
入库方式： OAI收割
来源：化学研究所
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