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题名: A Theoretical Investigation on Intramolecular Hydrogen Bond: The ESIPT Mechanism of dmahf Sensor
作者: Yang, Dapeng1, 2;  Zheng, Rui1;  Wang, Yusheng1;  Lv, Jian1
关键词: Hydrogen bond ;  ESIPT ;  Electronic spectra ;  Potential energy curve
刊名: JOURNAL OF CLUSTER SCIENCE
发表日期: 2017-05-01
DOI: 10.1007/s10876-016-1090-z
卷: 28, 页:937-947
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Inorganic & Nuclear
研究领域[WOS]: Chemistry
英文摘要: The properties of intramolecular hydrogen bond of a new photochemical sensor 4'-N,N-dimethylamino-3-hydroxyflavone (dmahf) has been investigated in detail. Using Atoms-In-Molecule method, we have demonstrated that the intramolecular hydrogen bond was formed in the ground state (S-0 state). The calculated dominating bond lengths and angles involved in hydrogen bond demonstrates that the intramolecular hydrogen bond can be strengthened in the first excited state (S-1 state). In addition, the variation of hydrogen bond of dmahf has been also testified based on infrared vibrational spectra. Further, hydrogen bonding strengthening manifests the tendency of excited state intramolecular proton transfer process. According to the calculated results of potential energy curves along O-H coordinate, the potential energy barrier of about 7.49 kcal/mol is discovered in the S-0 state. However, a lower potential energy barrier of 1.61 kcal/mol has been found in the S-1 state, which demonstrates that the proton transfer process is more likely to happen in the S-1 state than the S-0 state. In other words, the proton transfer reaction can be facilitated based on the photoexcitation effectively. In turn, through the process of radiative transition, the proton-transfer form dmahf-keto regresses to the ground state with the fluorescence of 578 nm.
关键词[WOS]: DENSITY-FUNCTIONAL THEORY ;  PHOTOINDUCED ELECTRON-TRANSFER ;  DOUBLE PROTON-TRANSFER ;  EXCITED-STATE ;  CHARGE-TRANSFER ;  FLUORESCENT-PROBE ;  DYNAMICS ;  ACID ;  PHOTOPHYSICS ;  DERIVATIVES
语种: 英语
WOS记录号: WOS:000399697200006
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/152331
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.North China Univ Water Resources & Elect Power, Coll Math & Informat Sci, Zhengzhou 450045, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam Theoret & Computat, Dalian 116023, Peoples R China

Recommended Citation:
Yang, Dapeng,Zheng, Rui,Wang, Yusheng,et al. A Theoretical Investigation on Intramolecular Hydrogen Bond: The ESIPT Mechanism of dmahf Sensor[J]. JOURNAL OF CLUSTER SCIENCE,2017,28:937-947.
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