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A binding model study on TNP fluorescent sensor 4,40-(9,9 dimethylfluorene-2,7-diy1)dibenzoic acid
Ma, Yinhua1,4; Zhao, Jinfeng1; Liu, Jianyong1; Yang, Yanqiang3; Chu, Tianshu1,2
Corresponding AuthorChu, Tianshu(tschu@dicp.ac.cn)
KeywordBinding model Time-dependent density functional theory Weak interactions TNP sensing Photoinduced electron transfer Binding energy
Source PublicationJOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
2018-12-01
ISSN1010-6030
DOI10.1016/j.jphotochem.2018.08.047
Volume367Pages:282-289
Funding ProjectScience Challenging Program[JCKY2016212A501] ; National Natural Science Foundation of China[21273234] ; National Natural Science Foundation of China[11604333] ; Open Fund of the State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS[SKLMRD-K201817]
Funding OrganizationScience Challenging Program ; Science Challenging Program ; 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 ; Science Challenging Program ; Science Challenging Program ; 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 ; Science Challenging Program ; Science Challenging Program ; 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 ; Science Challenging Program ; Science Challenging Program ; 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 SubjectChemistry, Physical
WOS Research AreaChemistry
WOS KeywordPHOTOINDUCED ELECTRON-TRANSFER ; INTRAMOLECULAR CHARGE-TRANSFER ; METAL-ORGANIC FRAMEWORKS ; ANION SENSING MECHANISM ; EXPLOSIVE PICRIC ACID ; NITROAROMATIC EXPLOSIVES ; SELECTIVE DETECTION ; PHOTOPHYSICAL PROPERTIES ; SENSITIVE DETECTION ; EXCITED-STATE
AbstractIn this work, we mainly investigated the binding model for a 2,4,6-trinitrophenol(TNP) sensor 4,40-(9,9-dimethylfluorene-2,7-diy1)dibenzoic acid (DIB) by employing DFT and TDDFT methods. Roles of the hydrogen-bonding and pi-pi stacking interactions have been discussed in detail. Complexation energies and H-1 NMR spectra proved that the main binding model between DIB and TNP is the pi-pi stacking. Based on this proposed binding model, we further discussed the luminescence quenching of DIB when binding to TNP. The ground and excited state calculations indicated that the sensing mechanism can be attributed to photoinduced electron transfer (PET). In addition, we calculated the binding energies between DIB and different type nitro-explosives. Among these complexes, TNP complex has the highest binding energy, which explains the excellent selectivity of DIB for TNP molecule.
Language英语
Funding OrganizationScience Challenging Program ; Science Challenging Program ; 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 ; Science Challenging Program ; Science Challenging Program ; 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 ; Science Challenging Program ; Science Challenging Program ; 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 ; Science Challenging Program ; Science Challenging Program ; 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:000450377500033
PublisherELSEVIER SCIENCE SA
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/321008/166475
Collection中国科学院大连化学物理研究所
Corresponding AuthorChu, Tianshu
Affiliation1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Qingdao Univ, Inst Computat Sci & Engn Lab New Fiber Mat & Mode, Growing Base State Key Lab, Qingdao 266071, Peoples R China
3.China Acad Engn Phys, Inst Fluid Phys, Key Lab Shock Wave & Detonat Phys, Mianyang 621900, Peoples R China
4.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Ma, Yinhua,Zhao, Jinfeng,Liu, Jianyong,et al. A binding model study on TNP fluorescent sensor 4,40-(9,9 dimethylfluorene-2,7-diy1)dibenzoic acid[J]. JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY,2018,367:282-289.
APA Ma, Yinhua,Zhao, Jinfeng,Liu, Jianyong,Yang, Yanqiang,&Chu, Tianshu.(2018).A binding model study on TNP fluorescent sensor 4,40-(9,9 dimethylfluorene-2,7-diy1)dibenzoic acid.JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY,367,282-289.
MLA Ma, Yinhua,et al."A binding model study on TNP fluorescent sensor 4,40-(9,9 dimethylfluorene-2,7-diy1)dibenzoic acid".JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY 367(2018):282-289.
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