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A Theoretical Investigation on Intramolecular Hydrogen Bond: The ESIPT Mechanism of dmahf Sensor
Yang, Dapeng1,2; Zheng, Rui1; Wang, Yusheng1; Lv, Jian1
KeywordHydrogen Bond Esipt Electronic Spectra Potential Energy Curve
Source PublicationJOURNAL OF CLUSTER SCIENCE
2017-05-01
DOI10.1007/s10876-016-1090-z
Volume28Pages:937-947
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Inorganic & Nuclear
WOS Research AreaChemistry
WOS KeywordDENSITY-FUNCTIONAL THEORY ; PHOTOINDUCED ELECTRON-TRANSFER ; DOUBLE PROTON-TRANSFER ; EXCITED-STATE ; CHARGE-TRANSFER ; FLUORESCENT-PROBE ; DYNAMICS ; ACID ; PHOTOPHYSICS ; DERIVATIVES
AbstractThe 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.
Language英语
WOS IDWOS:000399697200006
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/152331
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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.
APA Yang, Dapeng,Zheng, Rui,Wang, Yusheng,&Lv, Jian.(2017).A Theoretical Investigation on Intramolecular Hydrogen Bond: The ESIPT Mechanism of dmahf Sensor.JOURNAL OF CLUSTER SCIENCE,28,937-947.
MLA Yang, Dapeng,et al."A Theoretical Investigation on Intramolecular Hydrogen Bond: The ESIPT Mechanism of dmahf Sensor".JOURNAL OF CLUSTER SCIENCE 28(2017):937-947.
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