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学科主题: 物理化学
题名: Size effect of water cluster on the excited-state proton transfer in aqueous solvent
作者: Liu, Yu-Hui1, 2;  Chu, Tian-Shu1, 3
通讯作者: 楚天舒
刊名: CHEMICAL PHYSICS LETTERS
发表日期: 2011-03-30
DOI: 10.1016/j.cplett.2011.02.034
卷: 505, 期:4-6, 页:117-121
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: Size effect of water cluster on the excited-state proton transfer in aqueous solvent
研究领域[WOS]: Chemistry ;  Physics
英文摘要: Time-dependent density functional theory (TDDFT) was used to investigate the excited-state proton transfer (ESPT) dynamics of 6-hydroxyquinolinium (6HQc) in aqueous solvent, resulting in the excited zwitterionic form (6HQz). The optimized excited-state energy profiles of 6HQc:(H(2)O)(n) complexes have been calculated along the phenolic O-H bond to simulate the minimum energy pathway (MEP) in the excited state. The results suggested that the threshold of the size of the water cluster is 3 for the excited-state proton transfer of 6HQc in aqueous solvent, since the conformation of the stable hydrated proton requires proton transferring to the second or deeper shell of water solvent. Moreover, the stability of the hydrated proton can be improved significantly by adding one more H(2)O molecule to form an Eigen cation in the excited-state 6HQz:H(9)O(4)(+). The effect of the size of water cluster on the proton transfer is investigated theoretically in the excited state for the first time. (C) 2011 Elsevier B.V. All rights reserved.
关键词[WOS]: ELECTRON-TRANSFER ;  FLUORESCENCE ;  PHOTOCHEMISTRY ;  DEPROTONATION ;  HYDROLYSIS ;  MOLECULES ;  MECHANISM ;  DYNAMICS ;  EXCHANGE
语种: 英语
WOS记录号: WOS:000288647800008
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/115227
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.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China
3.Qingdao Univ, Inst Computat Sci & Engn, Qingdao 266071, Peoples R China

Recommended Citation:
Liu, Yu-Hui,Chu, Tian-Shu. Size effect of water cluster on the excited-state proton transfer in aqueous solvent[J]. CHEMICAL PHYSICS LETTERS,2011,505(4-6):117-121.
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