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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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.
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.
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