Photophysical properties of copper(I) complexes containing pyrazine-fused phenanthroline ligands: a joint experimental and theoretical investigation

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• 作者：Shengxian Xu ; Jinglan Wang ; Feng Zhao ; Hongying Xia…
• 关键词：Copper(I) complex ; Density functional theory ; Emission ; Photophysical ; Pyrazino[2 ; 3 ; f] [1 ; 10] phenanthroline
• 刊名：Journal of Molecular Modeling
• 出版年：2015
• 出版时间：December 2015
• 年：2015
• 卷：21
• 期：12
• 全文大小：1,378 KB
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• 作者单位：Shengxian Xu (1)
  Jinglan Wang (1)
  Feng Zhao (1)
  Hongying Xia (1)
  Yibo Wang (2)
  
  1. School of Chemistry and Chemical Engineering, Jiangxi Science and Technology Normal University, Fenglin Street Nanchang, Jiangxi, 330013, People’s Republic of China
  2. Key Laboratory of Guizhou High Performance Computational Chemistry, Department of Chemistry, Guizhou University, Guiyang, 550025, People’s Republic of China
  
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Computer Applications in Chemistry
  Biomedicine
  Molecular Medicine
  Health Informatics and Administration
  Life Sciences
  Computer Application in Life Sciences
  
• 出版者：Springer Berlin / Heidelberg
• ISSN：0948-5023

文摘

Two copper(I) complexes [Cu(Pyz-Phen)₂]PF₆ (1) and [Cu(POP)(Pyz-Phen)]PF₆ (2) (Pyz-Phen-?pyrazino[2,3-f] [1, 10]phenanthroline, POP-?bis[2-diphenylphosphino]-phenyl]ether) have been synthesized and characterized. The photophysical properties of these complexes in solution have been studied. The electronic absorption spectrum of complexes 1 exhibit the lowest-lying MLCT absorption band at 459 nm and high-energy ligand-based transitions at 275 nm, while that of complex 2 exhibits the MLCT/LLCT band at 400 nm and ligand π-π* band at 262 nm. In addition, both 1 and 2 show similar phosphorescence 3MLCT/3LLCT emissions with maximum emission wavelengths of 569 and 572 nm, respectively. Density functional theory (DFT) and time-dependent density functional theory (TDDFT) were employed to rationalize the photophysical properties of the complexes studied. The theoretical data confirm the assignment of the experimental absorption spectra and the nature of the emitting states.