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题名: The excited-state proton transfer mechanism in water-bridged 4-hydroxybenzoate: spectroscopy and DFT/TDDFT studies
作者: Cheng, Jinling1, 2;  Liu, Di1;  Wang, Miao1
刊名: RSC ADVANCES
发表日期: 2014
DOI: 10.1039/c4ra02746a
卷: 4, 期:51, 页:27078-27083
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: The excited-state proton transfer (ESPT) behavior of 4-hydroxybenzoic acid is studied by means of steadystate spectroscopy and theoretical calculations to obtain insight of the excited state dynamics. The large Stokes shift for 4-hydroxybenzoate (4HB) at the pH value of the microenvironment of 6.74 indicates that the ESPT process took place. The proton transfer dynamics of the water-bridged complexes, 4HB center dot (H2O)(x), with two different water chain lengths is investigated using density functional theory and time-dependent density functional theory. The constructed potential energy curves among the optimized 4HB center dot (H2O)(x) (enol form) and 4KB center dot (H2O)(x) (keto form) geometries at the ground and the first singlet excited state indicate that the ESPT indeed occurs as the barrier is less than 10 kcal mol(-1). In addition, the driving force is confirmed by NBO population analysis.
关键词[WOS]: COUPLED ELECTRON-TRANSFER ;  ATOM-TRANSFER ;  AMMONIA-WIRE ;  BASE-PAIRS ;  GAS-PHASE ;  DYNAMICS ;  ACIDS ;  ANTIOXIDANT ;  TEMPERATURE ;  MODEL
语种: 英语
WOS记录号: WOS:000338640200066
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145473
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.Dalian Univ Technol, Sch Chem, State Key Lab Fine Chem, Dalian 116024, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Cheng, Jinling,Liu, Di,Wang, Miao. The excited-state proton transfer mechanism in water-bridged 4-hydroxybenzoate: spectroscopy and DFT/TDDFT studies[J]. RSC ADVANCES,2014,4(51):27078-27083.
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