A binding model study on TNP fluorescent sensor 4,40-(9,9 dimethylfluorene-2,7-diy1)dibenzoic acid
Yang, Yanqiang3; Ma, Yinhua1,4; Zhao, Jinfeng1; Liu, Jianyong1; Chu, Tianshu1,2
刊名JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
2018-12-01
卷号367页码:282-289
关键词Binding model Time-dependent density functional theory Weak interactions TNP sensing Photoinduced electron transfer Binding energy
ISSN号1010-6030
DOI10.1016/j.jphotochem.2018.08.047
通讯作者Chu, Tianshu(tschu@dicp.ac.cn)
英文摘要In 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.
资助项目Science 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]
WOS关键词PHOTOINDUCED ELECTRON-TRANSFER ; INTRAMOLECULAR CHARGE-TRANSFER ; METAL-ORGANIC FRAMEWORKS ; ANION SENSING MECHANISM ; EXPLOSIVE PICRIC ACID ; NITROAROMATIC EXPLOSIVES ; SELECTIVE DETECTION ; PHOTOPHYSICAL PROPERTIES ; SENSITIVE DETECTION ; EXCITED-STATE
WOS研究方向Chemistry
语种英语
出版者ELSEVIER SCIENCE SA
WOS记录号WOS:000450377500033
资助机构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 ; 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
内容类型期刊论文
源URL[http://cas-ir.dicp.ac.cn/handle/321008/166474]  
专题大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者Chu, Tianshu
作者单位1.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
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GB/T 7714
Yang, Yanqiang,Ma, Yinhua,Zhao, Jinfeng,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 Yang, Yanqiang,Ma, Yinhua,Zhao, Jinfeng,Liu, Jianyong,&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 Yang, Yanqiang,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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