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Structural and Photophysical Properties of a Cd(II) Coordination Polymer Based on Mixed Aromatic Ligands: A Combined Experimental and Theoretical Study
Zhang, Hang1,2; Zhou, Can-Hua3; Liu, Dong2; Li, Guang-Yue2
关键词Coordination Polymer Ligand-to-ligand Charge Transfer Density Functional Theory Frontier Molecular Orbital Fluorescence
刊名JOURNAL OF INORGANIC AND ORGANOMETALLIC POLYMERS AND MATERIALS
2017-07-01
DOI10.1007/s10904-017-0537-5
27页:923-933
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Polymer Science
研究领域[WOS]Polymer Science
关键词[WOS]METAL-ORGANIC FRAMEWORKS ; HIRSHFELD SURFACE-ANALYSIS ; CRYSTAL-STRUCTURES ; TD-DFT ; FLEXIBLE BIS(BENZIMIDAZOLE) ; FUNCTIONALIZED BIO-MOF-1 ; FLUORESCENT-PROBE ; SENSING MECHANISM ; CARBOXYLIC-ACID ; IONS
英文摘要A novel one-dimensional Cd(II) coordination polymer (CP) based on mixed aromatic ligands was synthesized and characterized by X-ray diffraction, thermogravimetric analysis and spectroscopic analyses. Fingerprint plots in Hirshfeld surface analysis illustrate that the one-dimensional crystal structure of the CP is stabilized by C-H center dot center dot center dot O, pi center dot center dot center dot pi, C-H center dot center dot center dot pi, and H center dot center dot center dot H intermolecular interactions. The structural and photophysical properties of the CP were then investigated by time-dependent density functional theory methods, and computational results well reproduced the experimental data. The combined investigations found a ligand-to-ligand charge transfer character during the electrons relax from the first singlet excited(1) state of the CP. The weak fluorescence of CP could be resulted from the energy interlacing of the frontier molecular orbitals (FMOs) of aromatic ligands and the fulfilled d (10) configuration of Cd(II). Herein, this CP exhibits as a potential tunable luminescent sensor by adjusting the energy levels of the FMOs of aromatic ligands.
语种英语
WOS记录号WOS:000403706000009
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/152126
专题中国科学院大连化学物理研究所
作者单位1.North China Univ Sci & Technol, Modern Technol & Educ Ctr, Tangshan 063009, Peoples R China
2.North China Univ Sci & Technol, Coll Chem Engn, Tangshan 063009, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, Key Lab Chem Lasers, Dalian 116023, Peoples R China
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GB/T 7714
Zhang, Hang,Zhou, Can-Hua,Liu, Dong,et al. Structural and Photophysical Properties of a Cd(II) Coordination Polymer Based on Mixed Aromatic Ligands: A Combined Experimental and Theoretical Study[J]. JOURNAL OF INORGANIC AND ORGANOMETALLIC POLYMERS AND MATERIALS,2017,27:923-933.
APA Zhang, Hang,Zhou, Can-Hua,Liu, Dong,&Li, Guang-Yue.(2017).Structural and Photophysical Properties of a Cd(II) Coordination Polymer Based on Mixed Aromatic Ligands: A Combined Experimental and Theoretical Study.JOURNAL OF INORGANIC AND ORGANOMETALLIC POLYMERS AND MATERIALS,27,923-933.
MLA Zhang, Hang,et al."Structural and Photophysical Properties of a Cd(II) Coordination Polymer Based on Mixed Aromatic Ligands: A Combined Experimental and Theoretical Study".JOURNAL OF INORGANIC AND ORGANOMETALLIC POLYMERS AND MATERIALS 27(2017):923-933.
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