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题名: Wagging motion of hydrogen-bonded wire in the excited-state multiple proton transfer process of 7-hydroxyquinoline center dot(NH3)(3) cluster
作者: Liu, Yu-Hui1, 2;  Lan, Sheng-Cheng1;  Li, Chun-Ran1
关键词: Excited-state proton transfer ;  Hydrogen-bonded wire ;  Wagging motion ;  Time-dependent density functional theory
刊名: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
发表日期: 2013-08-01
DOI: 10.1016/j.saa.2013.04.067
卷: 112, 页:257-262
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Technology
类目[WOS]: Spectroscopy
研究领域[WOS]: Spectroscopy
英文摘要: In this work, the dynamics of hydrogen bonds (as well as the hydrogen-bonded wire) in excited-state tautomerization of 7-hydroxyquinoline center dot(NH3)(3) (7HQ center dot(NH3)(3)) cluster has been investigated by using time-dependent density functional theory (TDDFT). It shows that upon an excitation, the hydrogen bond between -OH group in 7-hydroxyquinoline (7HQ) and NH3 moiety would extremely strengthened in S-1 state, which could effectively facilitate the releasing of the proton from the phenolic group of 7HQ moiety to the hydrogen-bonded wire and the forming an Eigen-like cationic wire (NH3 center dot center dot center dot NH4+ center dot center dot center dot NH3) in the cluster. To fulfill the different optimal angles of NH4+ in the wire, a wagging motion of hydrogen-bonded wire would occur in excited state. Moreover, the wagging motion of the hydrogen-bonded wire would effectively promote excited-state proton transfer reaction. As the results, an excited-state multiple proton transfer (ESMPT) mechanism containing two concerted and asymmetrical processes has been proposed for the proton transfer dynamics of 7HQ center dot(NH3)(3) cluster. (c) 2013 Elsevier B.V. All rights reserved.
关键词[WOS]: IDENTITY APPROXIMATION ;  SUPER PHOTOACIDS ;  ATOM-TRANSFER ;  AMMONIA-WIRE ;  MODEL CC2 ;  FLUORESCENCE ;  MOLECULES ;  SOLVENT ;  WATER ;  PHOTOCHEMISTRY
语种: 英语
WOS记录号: WOS:000321404300034
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137752
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.Bohai Univ, Dept Phys, Coll Math & Phys, Jinzhou 121013, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Liu, Yu-Hui,Lan, Sheng-Cheng,Li, Chun-Ran. Wagging motion of hydrogen-bonded wire in the excited-state multiple proton transfer process of 7-hydroxyquinoline center dot(NH3)(3) cluster[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2013,112:257-262.
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