Excited-State Proton Transfer via Hydrogen-Bonded Acetic Acid (AcOH) Wire for 6-Hydroxyquinoline
文献类型：期刊论文
| 作者 | Liu, Yu-Hui1; Mehata, Mohan Singh2; Liu, Jian-Yong1 |
| 刊名 | journal of physical chemistry a
 |
| 出版日期 | 2011-01-13 |
| 卷号 | 115期号:1页码:19-24 |
| ISSN号 | 待补充 |
| 产权排序 | 1,1 |
| 通讯作者 | 刘建勇 |
| 中文摘要 | excited-state proton transfer via hydrogen-bonded acetic acid (acoh) wire for 6-hydroxyquinoline |
| 英文摘要 | spectroscopic studies on excited-state proton transfer (espt) of hydroxyquinoline (6hq) have been performed in a previous paper. and a hydrogen-bonded network formed between 6hq and acetic acid (acoh) in nonpolar solvents has been characterized. in this work, a time-dependent density functional theory (tddft) method at the def-tzvp/b3lyp level was employed to investigate the excited-state proton transfer via hydrogen-bonded acoh wire for 6hq. a hydrogen-bonded wire containing three acoh molecules at least for connecting the phenolic and quinolinic -n- group in 6hq has been confirmed. the excited-state proton transfer via a hydrogen-bonded wire could result in a keto tautomer of 6hq and lead to a large stokes shift in the emission spectra. according to the results of calculated potential energy (pe) curves along different coordinates, a stepwise excited-state proton transfer has been proposed with two steps: first, an anionic hydrogen-bonded wire is generated by the protonation of -n- group in 6hq upon excitation to the si state, which increases the proton-capture ability of the acoh wire; then, the proton of the phenolic group transfers via the anionic hydrogen-bonded wire, by an overall "concerted" process. additionally, the formation of the anionic hydrogen-bonded wire as a preliminary step has been confirmed by the hydrogen-bonded parameters analysis of the espt process of 6hq in several protic solvents. therefore, the formation of anionic hydrogen-bonded wire due to the protonation of the -n- group is essential to strengthen the hydrogen bonding acceptance ability and capture the phenolic proton in the 6hq chromophore. |
| WOS标题词 | science & technology ; physical sciences |
| 学科主题 | 物理化学 |
| 类目[WOS] | chemistry, physical ; physics, atomic, molecular & chemical |
| 研究领域[WOS] | chemistry ; physics |
| 关键词[WOS] | density-functional theory ; intramolecular charge-transfer ; fluorescent protein gfp ; super photoacids ; dynamics ; photochemistry ; solvents ; energy ; clusters ; methanol |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000285818500004 |
| 公开日期 | 2012-07-09 |
| 源URL | [http://159.226.238.44/handle/321008/115181]  |
| 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 |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Delhi Technol Univ, Dept Appl Phys, Delhi 110042, India |
| 推荐引用方式 GB/T 7714 | Liu, Yu-Hui,Mehata, Mohan Singh,Liu, Jian-Yong. Excited-State Proton Transfer via Hydrogen-Bonded Acetic Acid (AcOH) Wire for 6-Hydroxyquinoline[J]. journal of physical chemistry a,2011,115(1):19-24. |
| APA | Liu, Yu-Hui,Mehata, Mohan Singh,&Liu, Jian-Yong.(2011).Excited-State Proton Transfer via Hydrogen-Bonded Acetic Acid (AcOH) Wire for 6-Hydroxyquinoline.journal of physical chemistry a,115(1),19-24. |
| MLA | Liu, Yu-Hui,et al."Excited-State Proton Transfer via Hydrogen-Bonded Acetic Acid (AcOH) Wire for 6-Hydroxyquinoline".journal of physical chemistry a 115.1(2011):19-24. |
入库方式： OAI收割
来源：大连化学物理研究所
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