The reasons for ligand-dependent quantum yields and spectroscopic properties of platinum(II) complexes based on tetradentate (ONCN)-N-boolean AND-C-boolean AND-N-boolean AND ligands: a DFT and TD-DFT study

CORC > 武汉物理与数学研究所 > 中国科学院武汉物理与数学研究所 > 理论与交叉研究部

	The reasons for ligand-dependent quantum yields and spectroscopic properties of platinum(II) complexes based on tetradentate (ONCN)-N-boolean AND-C-boolean AND-N-boolean AND ligands: a DFT and TD-DFT study
	Wang, Li 1; Wen, Jinmiao 1; He, Hongqing2 ; Zhang, Jinglai 1
刊名	DALTON TRANSACTIONS
	2014
卷号	43 期号:7 页码:2849-2858
英文摘要	DFT and TD-DFT methods have been employed to theoretically investigate the properties of three recently synthesized green-emitting platinum(II) complexes (1-3) bearing tetradentate (ONCN)-N-boolean AND-C-boolean AND-N-boolean AND ligands ((OCNC)-C-boolean AND-N-boolean AND-C-boolean AND = 2-(4-(3,5-di-tert-butylphenyl)-6-(3-(pyridin-2-yl) phenyl)-pyridin-2-yl) phenolate and its derivatives) that have been testified to be good emitters in organic light-emitting diodes (OLEDs), especially for complex 3. The effect of the variation of the substituents on the electronic and optical properties is emphatically explored. Our calculation results reveal that the introduction of an electron-releasing group on one phenyl ring of the (OCNC)-C-boolean AND-N-boolean AND-C-boolean AND ligand (complex 2) does not result in a distinct alteration of the spectra. However, the incorporation of the norbornane group to the (OCNC)-C-boolean AND-N-boolean AND-C-boolean AND ligand (complex 3) leads to a blue-shift in the absorption and emission spectra as compared with 1. In addition, how the absorption and emission spectra are affected by the solvent polarity is studied. Both the absorption and the emission spectra display red-shifts of various degrees with the decrease of the solvent polarity. The different phosphorescent quantum yields of the three complexes are compared. It is reasonable to believe that the high (MLCT)-M-3 (metal-to-ligand charge transfer) contribution and high percentage of the metallic character (M-c, %) in the emission process, as well as the largest vertical transition energy for 3, result in the highest quantum efficiency.
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Chemistry, Inorganic & Nuclear
研究领域[WOS]	Chemistry
关键词[WOS]	DENSITY-FUNCTIONAL THEORY ; LIGHT-EMITTING-DIODES ; BOOLEAN-AND-N ; EFFECTIVE CORE POTENTIALS ; AB-INITIO ; MOLECULAR CALCULATIONS ; ELECTRONIC-STRUCTURE ; EXCITATION-ENERGIES ; EXCITED-STATES ; TRANSITION
收录类别	SCI
语种	英语
WOS记录号	WOS:000330118000020
公开日期	2015-07-14
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/1420]
专题	武汉物理与数学研究所_理论与交叉研究部
作者单位	1.Henan Univ, Coll Chem & Chem Engn, Inst Environm & Analyt Sci, Kaifeng 475004, Henan, Peoples R China 2.Chinese Acad Sci, Wuhan Ctr Magnet Resonance, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan Inst Phys & Math, Wuhan 430071, Peoples R China
推荐引用方式 GB/T 7714	Wang, Li,Wen, Jinmiao,He, Hongqing,et al. The reasons for ligand-dependent quantum yields and spectroscopic properties of platinum(II) complexes based on tetradentate (ONCN)-N-boolean AND-C-boolean AND-N-boolean AND ligands: a DFT and TD-DFT study[J]. DALTON TRANSACTIONS,2014,43(7):2849-2858.
APA	Wang, Li,Wen, Jinmiao,He, Hongqing,&Zhang, Jinglai.(2014).The reasons for ligand-dependent quantum yields and spectroscopic properties of platinum(II) complexes based on tetradentate (ONCN)-N-boolean AND-C-boolean AND-N-boolean AND ligands: a DFT and TD-DFT study.DALTON TRANSACTIONS,43(7),2849-2858.
MLA	Wang, Li,et al."The reasons for ligand-dependent quantum yields and spectroscopic properties of platinum(II) complexes based on tetradentate (ONCN)-N-boolean AND-C-boolean AND-N-boolean AND ligands: a DFT and TD-DFT study".DALTON TRANSACTIONS 43.7(2014):2849-2858.