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Synthesis, Structure Study, First-Principles Investigations and Luminescence Properties of Europium and Terbium Complexes.
Journal of Fluorescence ( IF 2.6 ) Pub Date : 2020-09-01 , DOI: 10.1007/s10895-020-02613-z
Bakhat Ali 1, 2 , Helio A Stefani 1 , Muhammad Imran 3, 4 , Ahmad Irfan 3, 5 , Mohammed A Assiri 3 , Maria Claudia F C Felinto 6 , Muhammad Khalid 2 , Abdullah G Al-Sehemi 3
Affiliation  

The synthesis of 1-benzyl-2-((2-Aminoethyl) amino)-5-oxopyrrolidine-3,4-diyl diacetate (boad), an oxopyrrolidine type ligand; designed to coordinate lanthanides (Eu3+ and Tb3+) to get luminescent material. The target complexes showed good photoluminescence properties, which indicate that this type of compound can be used as sensitizers having luminescence for the green (Tb3+) and red (Eu3+) emission. The obtained results revealed that sensitizer efficiency can be improved by adding ligands like acac (Eu(acac)3, which has also enhanced the luminescence quantum output and period for Eu3+ ions. The ground state geometries were developed by using density functional theory at B3LYP/6-31G** level. The charge transfer analysis and electronic properties were performed. The Europium and Terbium complexes formation with boad ligand was explored based on molecular electrostatic potential, MDC-q charges, and frontier molecular orbitals (FMOs) analysis.



中文翻译:

and和Ter配合物的合成,结构研究,第一性原理研究和发光性质。

氧代吡咯烷型配体1-苄基-2-(((2-氨基乙基)氨基)-5-氧吡咯烷-3,4-二乙酸二乙酸酯(boad)的合成;用来协调镧系元素(Eu 3+和Tb 3+)以获得发光材料。目标配合物显示出良好的光致发光特性,表明该类型的化合物可用作绿色(Tb 3+)和红色(Eu 3+)发光的增感剂。所得结果表明,通过添加配体如acac(Eu(acac)3可以提高敏化剂效率,这也提高了Eu 3+的发光量子输出和周期离子。利用密度泛函理论在B3LYP / 6-31G **水平上开发了基态几何。进行电荷转移分析和电子性质。基于分子静电势,MDC-q电荷和前沿分子轨道FMOs)分析,探索了与bo配体形成的and和Ter配合物。

更新日期:2020-10-30
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