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首页> 外文期刊>Inorganic Chemistry Communications >Synthesis, crystal structure, luminescent property and DFT investigation on a novel metal-organic framework constructed from rigid tetrapodal ligand 1,2,3,4-tetra(4-pyridyl)thiophene
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Synthesis, crystal structure, luminescent property and DFT investigation on a novel metal-organic framework constructed from rigid tetrapodal ligand 1,2,3,4-tetra(4-pyridyl)thiophene

机译：刚性四足配体1,2,3,4-四（4-吡啶基）噻吩构造的新型金属-有机骨架的合成，晶体结构，发光性能和DFT研究

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摘要

Employing the tetrapodal compound 1,2,3,4-tetra(4-pyridyl)thiophene (TPT) as a bridging ligand, a new metal-organic framework was obtained and characterized by single crystal X-ray diffraction, [Cd(TPT)(N3)2(H2O)] (1). This polymer exhibits a 2D layer network and an unprecedented 3,4-connected topology, which is constructed from the three-connector TPT and EE azido bridges. It also displays good thermal stability and strong photoluminescence in the blue regionband thus may serve as a candidate of thermally stable blue-light-emitting electroluminescence material. The nature of electronic transitions in the photoluminescent process has also been investigated by means of time-dependent density functional theory (TDDFT) calculations and molecular orbital analyses, which shows that the luminescent property is ligand-based.
机译：使用四足化合物1,2,3,4-四（4-吡啶基）噻吩（TPT）作为桥联配体，获得了新的金属有机骨架，并通过单晶X射线衍射[Cd（TPT）进行了表征（N3）2（H2O）]（1）。这种聚合物具有2D层网络和前所未有的3,4-连接拓扑结构，该拓扑结构由三连接器TPT和EE叠氮桥构成。它还在蓝色区域带中显示出良好的热稳定性和强的光致发光，因此可以用作热稳定的发蓝光的电致发光材料的候选。还通过依赖于时间的密度泛函理论（TDDFT）计算和分子轨道分析研究了光致发光过程中电子跃迁的性质，这表明发光性质是基于配体的。

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