Influence of primary and auxiliary ligand on spectroscopic properties and luminescent efficiency of organoplatinum(II) complexes bearing functionalized cyclometalated (CNC)-N-boolean AND-C-boolean AND ligands

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

	Influence of primary and auxiliary ligand on spectroscopic properties and luminescent efficiency of organoplatinum(II) complexes bearing functionalized cyclometalated (CNC)-N-boolean AND-C-boolean AND ligands
	Wang, Li 1; Zhang, Yanxin 1; Li, Jieqiong 1; He, Hongqing2 ; Zhang, Jinglai 1
刊名	DALTON TRANSACTIONS
	2014
卷号	43 期号:37 页码:14029-14038
英文摘要	A theoretical investigation into eighteen recently synthesized Pt(II) complexes [(R1(n)-(CNC)-N-boolean AND-C-boolean AND-R2(n)) Pt(L)] with doubly deprotonated cyclometalated R1(n)-(CNC)-N-boolean AND-C-boolean AND-R2(n) ligands (n = 1-9, R1(n)-(CNC)-N-boolean AND-C-boolean AND-R2(n) = 2,6-diphenylpyridine derivatives) and L ligands (L = DMSO, 1-9; L = -CuN-Ar, 1a-9a), which are used as emitters in orange-red emitting diodes, is reported in this paper. Geometric and electronic structures, absorption and emission spectra, phosphorescence quantum yields, and electroluminescence (EL) efficiency were investigated by DFT and TDDFT methods. We focused on the influence of the primary ligand (R1(n)-(CNC)-N-boolean AND-C-boolean AND-R2(n)) and auxiliary ligand (L) on the optical and electronic properties of Pt(II) complexes by introducing carbazole, fluorene, and thiophene group in the primary ligand and/or the replacement of DMSO by -CuN-Ar as an ancillary ligand. The incorporation of carbazole, fluorene, and thiophene into the primary ligand caused the red-shift of absorption and emission spectra. The metal-ligand bond length is contracted where -CuN-Ar was employed as the secondary ligand, which facilitate the metal to ligand charge transfer (MLCT). The larger involvement of MLCT character in emission process is beneficial for improving the quantum yields of 2a-9a. For EL efficiency, all the complexes have a good balance of reorganization energy as potential systems for fabricating effective OLEDs devices except for 1 and 1a. In addition, two new molecules were designed with comparable or better EL 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]	EFFECTIVE CORE POTENTIALS ; PI-PI INTERACTIONS ; BOOLEAN-AND-C ; CENTER-DOT-PT ; PLATINUM(II) COMPLEXES ; AB-INITIO ; MOLECULAR CALCULATIONS ; ELECTRONIC-STRUCTURE ; EXCITATION-ENERGIES ; DENSITY
收录类别	SCI
语种	英语
WOS记录号	WOS:000342074100025
公开日期	2015-07-14
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/1409]
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, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China
推荐引用方式 GB/T 7714	Wang, Li,Zhang, Yanxin,Li, Jieqiong,et al. Influence of primary and auxiliary ligand on spectroscopic properties and luminescent efficiency of organoplatinum(II) complexes bearing functionalized cyclometalated (CNC)-N-boolean AND-C-boolean AND ligands[J]. DALTON TRANSACTIONS,2014,43(37):14029-14038.
APA	Wang, Li,Zhang, Yanxin,Li, Jieqiong,He, Hongqing,&Zhang, Jinglai.(2014).Influence of primary and auxiliary ligand on spectroscopic properties and luminescent efficiency of organoplatinum(II) complexes bearing functionalized cyclometalated (CNC)-N-boolean AND-C-boolean AND ligands.DALTON TRANSACTIONS,43(37),14029-14038.
MLA	Wang, Li,et al."Influence of primary and auxiliary ligand on spectroscopic properties and luminescent efficiency of organoplatinum(II) complexes bearing functionalized cyclometalated (CNC)-N-boolean AND-C-boolean AND ligands".DALTON TRANSACTIONS 43.37(2014):14029-14038.