量子化学模拟中生铕（III）配合物及其聚合物复合材料的发光效率

IF 0.3 Q4 CRYSTALLOGRAPHY

Liquid Crystals and their Application Pub Date : 2022-12-22 DOI:10.18083/lcappl.2022.4.6

Kseniya A. Romanova, Y. Galyametdinov

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引用次数: 0

摘要

提供了一些介晶铕（III）（Eu（III））配合物和液晶（LC）（共）聚合物的分子结构和激发态的量子化学模拟结果。这些物体代表了目前相关复合材料的组成部分，该复合材料具有混合结构、独特的光电器件光学和磁性。研究了Eu（III）与β-二酮和Lewis碱的介晶配合物的几何参数、LC性质和发光效率之间的关系。使用最低单线态和三线态激发态的计算值来确定聚合物和Eu（III）配合物激发能级之间的分子间和分子内能量转移通道。量子化学模拟的数据允许为随后的合成和创造有效的光电子材料选择成分。

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Luminescence Efficiency of Mesogenic Europium(III) Complexes and their Composites with Polymers According to Quantum-Chemical Simulation

The results of quantum-chemical simulation of the molecular structure and excited states of some mesogenic europium(III) (Eu(III)) complexes and liquid-crystalline (LC) (co)polymers are provided. These objects represent the components of currently relevant composites with a hybrid structure, unique optical and magnetic properties for optoelectronic devices. The relationships between the geometric parameters, LC properties, and luminescence efficiency of the mesogenic Eu(III) complexes with &beta-diketones and Lewis bases have been studied. The calculated values of the lowest singlet and triplet excited states were used to determine the channels of inter- and intramolecular energy transfer between the excited levels of polymers and Eu(III) complexes. The data of quantum-chemical simulation allowed to select components for the subsequent synthesis and creation of effective optoelectronic materials.

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来源期刊

Liquid Crystals and their Application CRYSTALLOGRAPHY-

CiteScore

1.30

自引率

40.00%

发文量

期刊介绍： The Journal presents the following main directions of creation/construction, study and application of self-assembled materials: SYNTHESIS, STRUCTURE, PROPERTIES, MEDICINE, BIOLOGY, NANOTECHNOLOGY, SENSORS, PRACTICAL APPLICATION and INFORMATION. The journal is addressed to researchers, lecturers, university students, engineers. The publisher of the journal is the Nanomaterials Research Institute of "Ivanovo State University".