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学科主题: 物理化学
题名: Excited-State Proton Transfer via Hydrogen-Bonded Acetic Acid (AcOH) Wire for 6-Hydroxyquinoline
作者: Liu, Yu-Hui1;  Mehata, Mohan Singh2;  Liu, Jian-Yong1
通讯作者: 刘建勇
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2011-01-13
DOI: 10.1021/jp1101626
卷: 115, 期:1, 页:19-24
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1101
产权排名: 1,1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
摘要: Excited-State Proton Transfer via Hydrogen-Bonded Acetic Acid (AcOH) Wire for 6-Hydroxyquinoline
研究领域[WOS]: Chemistry ;  Physics
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.
关键词[WOS]: DENSITY-FUNCTIONAL THEORY ;  INTRAMOLECULAR CHARGE-TRANSFER ;  FLUORESCENT PROTEIN GFP ;  SUPER PHOTOACIDS ;  DYNAMICS ;  PHOTOCHEMISTRY ;  SOLVENTS ;  ENERGY ;  CLUSTERS ;  METHANOL
语种: 英语
WOS记录号: WOS:000285818500004
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/115181
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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