Synthesis,Crystal Structure,Theoretical Calculation,and Photophysical Property of a New Cd(Ⅱ) Complex Based on N-heterocyclic Ligand and Isophthalic Acid |
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引用本文: | 闫丽,孟雪,徐悦,刘伟.Synthesis,Crystal Structure,Theoretical Calculation,and Photophysical Property of a New Cd(Ⅱ) Complex Based on N-heterocyclic Ligand and Isophthalic Acid[J].结构化学,2021(3):329-335,273. |
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作者姓名: | 闫丽 孟雪 徐悦 刘伟 |
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作者单位: | Key Laboratory of Preparation and Applications of Environmental Friendly Materials;College of Computer Science |
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基金项目: | supported by National Natural Science Foundation of China(No.21878120)。 |
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摘 要: | A new metal-organic coordination complexCd(imp)(m-bdc)]n (1,ipm=5-(1H-imidazo4,5-f]1,10]phenanthrolin-2-yl)-2-methoxyphenol,m-bdc=isophthalic acid) has been synthesized by hydrothermal reaction and characterized by elemental analysis,thermogravimetric (TG) analysis,infrared spectrum (IR) and single-crystal X-ray diffraction.Complex 1 crystallizes in monoclinic,space group C2/c with a=15.373(5),b=16.719(5),c=19.406(6)A,β=106.995(5)°,V=4770(2)A3,C28H18Cd N4O6,Mr=618.86,Dc=1.724 g/cm3,μ(Mo Kα)=0.971 mm–1,F(000)=2480,Z=8,the final R=0.0391 and w R=0.1044 for 4701 observed reflections (I>2σ(I)).Single-crystal X-ray diffraction reveals that 1 exhibits a one-dimensional (1D) double-chain architecture,and the H-bond intersections link the 1D double-chain architecture into a 2D layer structure.TG analysis shows clear courses of weight loss,which corresponds to the decomposition of different ligands.We also study the luminescent properties of complex 1.In addition,to elucidate the essential electronic characters of this complex,theoretical calculation analysis was performed by the PBE0/LANL2DZ method in Gaussian 03 Program.
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关 键 词: | Cd(Ⅱ)complex crystal structure fluorescence theoretical calculation |
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