DICP OpenIR
TDDFT study on aluminum and fluoride dual-sensing mechanism of a Schiff-Base sensor
Liu, Dong1,2; Wang, Jie-Ping1; Li, Guang-Yue1; Zhou, Can-Hua2
Corresponding AuthorLi, Guang-Yue(gyli@ncst.edu.cn) ; Zhou, Can-Hua(chzhou@dicp.ac.cn)
KeywordSensor Fluorescence Excited state TICT ESPT
Source PublicationSPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
2019-03-15
ISSN1386-1425
DOI10.1016/j.saa.2018.11.043
Volume211Pages:44-51
Funding ProjectNational Natural Science Foundation of China[21503226] ; Open Fund of the State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS[SKLMRD-K201801]
Funding OrganizationNational Natural Science Foundation of China ; National Natural Science Foundation of China ; Open Fund of the State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS ; Open Fund of the State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Open Fund of the State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS ; Open Fund of the State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Open Fund of the State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS ; Open Fund of the State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Open Fund of the State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS ; Open Fund of the State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS
WOS SubjectSpectroscopy
WOS Research AreaSpectroscopy
WOS KeywordGAUSSIAN-BASIS SETS ; FLUORESCENT SENSOR ; MULTIFUNCTIONAL SENSOR ; COLORIMETRIC SENSOR ; ATOMS LI ; TD-DFT ; PROBE ; CHEMOSENSOR ; MEDIA ; ANION
AbstractThe aluminum and fluoride dual-sensing mechanism of a previously reported sensor with a Schiff-base moiety (Spectrochim. Acta A, 2017, 183, 267-274) has been investigated by density functional theory (DFT) and time-dependent DFT (TDDFT) methods. The present calculations reproduce the photoproperties of the sensor as well as its aluminum and fluoride complexes, which illustrates that DFT and TDDFT constitute a reliable tool for uncovering detailed fluorescence-based sensing mechanisms in diverse electronic states. Theoretical results indicate that there are two O-H center dot center dot center dot N hydrogen bonds in the sensor and two O-H center dot center dot center dot N hydrogen bonds in its F- complex. Different degrees of coplanarity caused by these hydrogen bonds are responsible for their distinct absorption wavelengths. However, excited-state geometry optimization and a scan of the potential-energy surface show that there is twisted intramolecular charge transfer about the C=N bond in the sensor molecule and an excited-state proton-transfer process from the fluoride anion to the neighboring N atom in the fluoride-sensor complex, whereby the fluorescence is quenched. A cheiadon-enhanced fluorescence effect associated with the aluminum-sensor complex shows a different excited-state process. The local excitation and emission occur exclusively within the planar fluorophore, and negligible structural change upon excitation of the aluminum sensor complex leads to its strong fluorescence. Therefore, it is theoretically explained why the sensor may be successfully used to analyze the fluoride anion by absorption spectroscopy and the aluminum cation by emission spectroscopy. (C) 2018 Elsevier B.V. All rights reserved.
Language英语
Funding OrganizationNational Natural Science Foundation of China ; National Natural Science Foundation of China ; Open Fund of the State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS ; Open Fund of the State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Open Fund of the State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS ; Open Fund of the State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Open Fund of the State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS ; Open Fund of the State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Open Fund of the State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS ; Open Fund of the State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS
WOS IDWOS:000457506200006
PublisherPERGAMON-ELSEVIER SCIENCE LTD
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/166155
Collection中国科学院大连化学物理研究所
Corresponding AuthorLi, Guang-Yue; Zhou, Can-Hua
Affiliation1.North China Univ Sci & Technol, Coll Chem Engn, Tangshan 063009, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Stare Key Lab Mol React Dynam, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Liu, Dong,Wang, Jie-Ping,Li, Guang-Yue,et al. TDDFT study on aluminum and fluoride dual-sensing mechanism of a Schiff-Base sensor[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2019,211:44-51.
APA Liu, Dong,Wang, Jie-Ping,Li, Guang-Yue,&Zhou, Can-Hua.(2019).TDDFT study on aluminum and fluoride dual-sensing mechanism of a Schiff-Base sensor.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,211,44-51.
MLA Liu, Dong,et al."TDDFT study on aluminum and fluoride dual-sensing mechanism of a Schiff-Base sensor".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 211(2019):44-51.
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