一系列高自旋轨道耦合系数铱配合物发光特性的理论研究

IF 1.9 4区化学 Q2 CHEMISTRY, ORGANIC

Journal of Physical Organic Chemistry Pub Date : 2023-06-08 DOI:10.1002/poc.4552

Zheng-Kun Qin, Jia-Yu Yang, Xi-Lian Guo, Ye Ji, Yun-Kai Zhang, Zi-Cong Pan, Mei-Qi Wang, Ming-Xing Song

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引用次数: 0

摘要

本文从理论上研究了两种主配体和三种辅助配体相应组合形成的几种以过渡金属为中心原子的Ir (III)配合物。利用电子结构、前沿分子轨道和自旋轨道耦合数据分析了其在发光器件中的应用价值。用密度泛函理论研究了(tbi)2Ir(bpp)、(tbi-c)2Ir(bpp)、(tbi)2Ir(dbm)、(tbi-c)2Ir(dbm)、(tbi)2Ir(pic)和(tbi-c)2Ir(pic)。bpp = (2Z)-3-羟基-13-二苯基丙烷-2-en-1- 1;Dbm = 1,3-二苯基- 1,3-丙二酮;吡啶甲酸酯。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Theoretical study on luminescence properties of a series of iridium complexes with high spin orbit coupling coefficients

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Theoretical study on luminescence properties of a series of iridium complexes with high spin orbit coupling coefficients

In this paper, several Ir (III) complexes with transition metal as the central atom formed by the corresponding combination of two main ligands and three auxiliary ligands have been studied theoretically. The electronic structure, frontier molecular orbital, and spin orbit coupling data are used to analyze its application value in light emitting devices. The density functional theory is used to study (tbi)₂Ir(bpp), (tbi-c)₂Ir(bpp), (tbi)₂Ir(dbm), (tbi-c)₂Ir(dbm), (tbi)₂Ir(pic), and (tbi-c)₂Ir(pic). bpp = (2Z)-3-hydroxy-13-diphenylprop-2-en-1-one; dbm = 1,3-di-phenyl-1, 3-propanedione; pic = picolinate.

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来源期刊

Journal of Physical Organic Chemistry 化学-物理化学

CiteScore

3.60

自引率

11.10%

发文量

161

审稿时长

2.3 months

期刊介绍： The Journal of Physical Organic Chemistry is the foremost international journal devoted to the relationship between molecular structure and chemical reactivity in organic systems. It publishes Research Articles, Reviews and Mini Reviews based on research striving to understand the principles governing chemical structures in relation to activity and transformation with physical and mathematical rigor, using results derived from experimental and computational methods. Physical Organic Chemistry is a central and fundamental field with multiple applications in fields such as molecular recognition, supramolecular chemistry, catalysis, photochemistry, biological and material sciences, nanotechnology and surface science.