Molecular Design of Luminescent Complexes of Eu(III): What Can We Learn from the Ligands

取代基 发光 激发态 配体(生物化学) 天线效应 菲咯啉 化学 金属 材料科学 光化学 立体化学 结晶学 物理 原子物理学 有机化学 光电子学 受体 生物化学
作者
Julia Romanova,Rumen Lyapchev,Mihail Kolarski,Martin Tsvetkov,Denitsa Elenkova,Bernd Morgenstern,Joana Zaharieva
出处
期刊:Molecules [Multidisciplinary Digital Publishing Institute]
卷期号:28 (10): 4113-4113 被引量:5
标识
DOI:10.3390/molecules28104113
摘要

The luminescent metal-organic complexes of rare earth metals are advanced materials with wide application potential in chemistry, biology, and medicine. The luminescence of these materials is due to a rare photophysical phenomenon called antenna effect, in which the excited ligand transmits its energy to the emitting levels of the metal. However, despite the attractive photophysical properties and the intriguing from a fundamental point of view antenna effect, the theoretical molecular design of new luminescent metal-organic complexes of rare earth metals is relatively limited. Our computational study aims to contribute in this direction, and we model the excited state properties of four new phenanthroline-based complexes of Eu(III) using the TD-DFT/TDA approach. The general formula of the complexes is EuL2A3, where L is a phenanthroline with –2–CH3O–C6H4, –2–HO–C6H4, –C6H5 or –O–C6H5 substituent at position 2 and A is Cl− or NO3−. The antenna effect in all newly proposed complexes is estimated as viable and is expected to possess luminescent properties. The relationship between the electronic properties of the isolated ligands and the luminescent properties of the complexes is explored in detail. Qualitative and quantitative models are derived to interpret the ligand-to-complex relation, and the results are benchmarked with respect to available experimental data. Based on the derived model and common molecular design criteria for efficient antenna ligands, we choose phenanthroline with –O–C6H5 substituent to perform complexation with Eu(III) in the presence of NO3¯. Experimental results for the newly synthesized Eu(III) complex are reported with a luminescent quantum yield of about 24% in acetonitrile. The study demonstrates the potential of low-cost computational models for discovering metal-organic luminescent materials.
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