DICP OpenIR
Identifying the Role of Intramolecular Charge Transfer and Excited-State Proton Transfer in Fluorescence Mechanism for an Azido-Based Chemosensor
Zhao, Ningjiu1; Li, Yang1,2; Jia, Yan1; Li, Peng1
Corresponding AuthorZhao, Ningjiu(zhaonj@dicp.ac.cn) ; Li, Peng(pengl@dicp.ac.cn)
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY C
2018-11-22
ISSN1932-7447
DOI10.1021/acs.jpcc.8b06185
Volume122Issue:46Pages:26576-26583
Funding ProjectNational Natural Science Foundation of China[21703244] ; National Natural Science Foundation of China[21673237] ; National Natural Science Foundation of China[21533010] ; DICP Outstanding Postdoctoral Foundation[2016YB09] ; China Postdoctoral Science Foundation[2017M611276]
Funding OrganizationNational Natural Science Foundation of China ; National Natural Science Foundation of China ; DICP Outstanding Postdoctoral Foundation ; DICP Outstanding Postdoctoral Foundation ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; DICP Outstanding Postdoctoral Foundation ; DICP Outstanding Postdoctoral Foundation ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; DICP Outstanding Postdoctoral Foundation ; DICP Outstanding Postdoctoral Foundation ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; DICP Outstanding Postdoctoral Foundation ; DICP Outstanding Postdoctoral Foundation ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation
WOS SubjectChemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Materials Science
WOS KeywordHYDROGEN-SULFIDE ; TD-DFT ; SENSING MECHANISM ; ESIPT ; PROBE ; H2S ; CHROMOPHORES ; ACTIVATION ; CONTINUUM ; MEDIATOR
AbstractIn the present work, the fluorescence enhancement mechanism of H2S chemosensor 2-(2-azidophenyl)-1-(p-tolyl)-1H-phenanthro[9,10-d]imidazole (P-N3) has been investigated in detail by the density functional theory (DFT) and time-dependent DFT (TDDFT) methods. The excitation/emission energies which were calculated using the TDDFT method can simulate the experimental spectra well. The potential energy barrier of ca. 10 kcal/mol for the forward excited-state intramolecular proton transfer (ESIPT) and that of <2 kcal/mol for the reversed ESIPT of the product of the chemosensor sensing H2S (P-NH2) have been estimated, respectively. It shows that the reversed ESIPT can occur more easily than the forward one, and the proton-transferred tautomer (P-NH2-PT) is supposed to be not the dominant emission species in this system. In addition, by analyzing the electronic and geometrical structures, the large Stokes-shift observed in the experiment is regarded to be derived from a significant geometry rearrangement upon photoexcitation. Furthermore, when comparing P-NH2 with P-N3, it is found that in the first singlet excited state the twisting is not energetically favorable for P-NH2, whereas P-N3 can easily twist in which the intersystem crossing can occur, that is responsible for the weak fluorescence of P-N3. The results shed light on the photophysics of azido-based chemosensors and help to inspire the design for novel chemosensors.
Language英语
Funding OrganizationNational Natural Science Foundation of China ; National Natural Science Foundation of China ; DICP Outstanding Postdoctoral Foundation ; DICP Outstanding Postdoctoral Foundation ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; DICP Outstanding Postdoctoral Foundation ; DICP Outstanding Postdoctoral Foundation ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; DICP Outstanding Postdoctoral Foundation ; DICP Outstanding Postdoctoral Foundation ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; DICP Outstanding Postdoctoral Foundation ; DICP Outstanding Postdoctoral Foundation ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation
WOS IDWOS:000451495600032
PublisherAMER CHEMICAL SOC
Citation statistics
Cited Times:5[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/166603
Collection中国科学院大连化学物理研究所
Corresponding AuthorZhao, Ningjiu; Li, Peng
Affiliation1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Zhao, Ningjiu,Li, Yang,Jia, Yan,et al. Identifying the Role of Intramolecular Charge Transfer and Excited-State Proton Transfer in Fluorescence Mechanism for an Azido-Based Chemosensor[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2018,122(46):26576-26583.
APA Zhao, Ningjiu,Li, Yang,Jia, Yan,&Li, Peng.(2018).Identifying the Role of Intramolecular Charge Transfer and Excited-State Proton Transfer in Fluorescence Mechanism for an Azido-Based Chemosensor.JOURNAL OF PHYSICAL CHEMISTRY C,122(46),26576-26583.
MLA Zhao, Ningjiu,et al."Identifying the Role of Intramolecular Charge Transfer and Excited-State Proton Transfer in Fluorescence Mechanism for an Azido-Based Chemosensor".JOURNAL OF PHYSICAL CHEMISTRY C 122.46(2018):26576-26583.
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